Oxide nitrides: From oxides to solids with mobile nitrogen ions

Progress in Solid State Chemistry

Volumn 37, Issue 2-3, 2009, Pages 81-131

  Lerch, Martin ^a   Janek, Jürgen ^b   Becker, Klaus D ^c   Berendts, Stefan ^a   Boysen, Hans ^d   Bredow, Thomas ^e   Dronskowski, Richard ^f   Ebbinghaus, Stefan G ^g   Kilo, Martin ^h   Lumey, Marck W ^f   Martin, Manfred ^f   Reimann, Christoph ^e   Schweda, Eberhard ⁱ   Valov, Ilia ^j   Wiemhöfer, Hans D ^k  

^a TECHNISCHE UNIVERSITÄT BERLIN   (Germany)

^b JUSTUS LIEBIG UNIVERSITY   (Germany)

^c TECHNICAL UNIVERSITY OF BRAUNSCHWEIG   (Germany)

^d UNIVERSITY OF MUNICH   (Germany)

^e UNIVERSITY OF BONN   (Germany)

^f RWTH AACHEN UNIVERSITY   (Germany)

^g MARTIN LUTHER UNIVERSITY HALLE WITTENBERG   (Germany)

^h CLAUSTHAL UNIVERSITY OF TECHNOLOGY   (Germany)

ⁱ UNIVERSITY OF TÜBINGEN   (Germany)

^j FORSCHUNGSZENTRUM JÜLICH   (Germany)

^k UNIVERSITY OF MÜNSTER   (Germany)

more..

Author keywords

Correlations between crystal structure and physical properties; Mobile nitrogen ions; Oxide nitrides; Solid electrolytes; Transport properties

Indexed keywords

CAGE COMPOUNDS; CORRELATIONS BETWEEN CRYSTAL STRUCTURE AND PHYSICAL PROPERTIES; ELECTRICAL CONDUCTIVITY; ELECTRONIC CONDUCTIVITY; ELEVATED TEMPERATURE; HIGH-NITROGEN; ION CONDUCTION; ION CONDUCTORS; ION MOBILITY; LOW TEMPERATURES; MAYENITE; NITROGEN IONS; OXYGEN ANION; PREPARATION METHOD; QUATERNARY OXIDES; STRUCTURE AND PHYSICAL PROPERTIES; TANTALUM OXIDES; THEORETICAL CALCULATIONS; THERMAL STABILITY; TRANSFERENCE NUMBER; ZIRCONIUM OXIDE;

CRYSTAL STRUCTURE; ELECTRIC CONDUCTIVITY; FUEL CELLS; IONS; NITRIDES; NITROGEN; OXYGEN; STRUCTURAL PROPERTIES; TANTALUM; TANTALUM COMPOUNDS; TRANSPORT PROPERTIES; ZIRCONIA; ZIRCONIUM;

SOLID ELECTROLYTES;

EID: 71049148328     PISSN: 00796786     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.progsolidstchem.2009.11.004     Document Type: Review

References (225)

1. Gellings P.J., and Bouwmeester H.J.M. Solid state electrochemistry (1997), CRC Press
2. 2. J Mater Sci 30 (1995) 5381-5388
3. Warner TE, Fray DJ, Davies A. Int. Patent, no WO9627788(A1); 1996.
4. Hong Y.R., Li L.S., Li F.X., Zhang Q.X., and Mao Y.W. An electrochemical nitrogen sensor for iron and steel melts. Sens Actuators B 53 (1998) 54-57
5. Gilles J.C. Préparation par reaction à l'état solide et structure des oxynitrures de zirconium. Bull Soc Chim Fr 22 (1962) 2118-2122
6. Gilles J.C. Solid state preparation and structure of zirconium oxynitrides. Corros Anticorros 12 (1964) 15-22
7. Collongues R., Gilles J.C., Lejus A.M., Perez y Yorba M., and Michel D. Recherches sur les oxynitrures metalliques. Mater Res Bull 2 (1967) 837-848
8. Cheng Y., and Thompson D.P. The nitriding of zirconia. Special Ceram 9 (1992) 149-162
9. 4 system. J Mater Sci Lett 17 (1998) 441-443
10. 2 - intergrowth of fluorite and bixbyite anion layers formed by coupled site-selective anion and vacancy ordering. Chem Mater 15 (2003) 1547-1553
11. 2′. Z Anorg Allg Chem 623 (1997) 304-308
12. 2 by neutron powder diffraction: the absence of nitride-oxide ordering. J Solid State Chem 146 (1999) 399-405
13. 2. Z Anorg Allg Chem 630 (2004) 2262-2266
14. 4. Z Anorg Allg Chem 633 (2007) 2598-2602
15. 4. J Mater Sci 32 (1997) 1357-1363
16. 4. Cryst Res Technol 39 (2004) 421-428
17. 4: comparison between fast and slowly cooled samples. Cryst Res Technol 40 (2005) 193-198
18. Sakka Y., Oishi Y., Ando K., and Masuda M. Cation interdiffusion in polycrystalline cubic C-type yttria-zirconia-hafnia solid solutions. J Am Ceram Soc 72 (1989) 2121-2125
19. Oishi Y., Sakka Y., and Ando K. Cation interdiffusion in polycrystalline fluorite-cubic solid solutions. J Nucl Mater 96 (1981) 23-28
20. Sakka Y., Oishi Y., and Ando K. Cation interdiffusion in polycrystalline fluorite-cubic magnesium oxide-stabilized zirconium dioxide solid solution. Bull Chem Soc Jpn 55 (1982) 420-422
21. Shaw B.A., Cheng Y., and Thompson D.P. Nitrogen stabilization of tetragonal zirconias. Br Ceram Proc 50 (1993) 143-152
22. Cheng Y., and Thompson D.P. Role of anion vacancies in nitrogen-stabilized zirconia. J Am Ceram Soc 76 (1993) 683-688
23. 2-rich part of the systems Ca-Zr-O-N, Mg-Zr-O-N, and Y-Zr-O-N. J Solid State Chem 125 (1996) 153-158
24. 2-rich part of the systems Ca-Zr-O-N and Mg-Zr-O-N. J Solid State Chem 128 (1997) 282-288
25. 2-rich part of the systems Y-Zr-N-O, Ca-Zr-N-O, and Mg-Zr-N-O up to temperatures of 1150 °C. J Eur Ceram Soc 18 (1998) 1787-1793
26. Wendel J., Lerch M., and Laqua W. Novel zirconia-based superionic conductors: the electrical conductivity of Y-Zr-O-N materials. J Solid State Chem 142 (1999) 1631-1667
27. Lee J.S., Lerch M., and Maier J. Nitrogen-doped zirconia: a comparison with cation stabilized zirconia. J Solid State Chem 179 (2006) 270-277
28. Aleksandrov V.I., Osiko V.V., Prohorov A.M., and Tatarintsev V.M. Synthesis and crystal growth of refractory materials by RF melting in a cold container. In: Kaldis E. (Ed). Current topics in materials science vol. 1 (1978), North Holland Publishing Company, Amsterdam
29. Sekerka R.F., Hartzell R.A., and Farr B.J. Instability phenomena during the RF heating and melting of ceramics. J Cryst Growth 50 4 (1980) 783-800
30. Assmus W., and Whippey N. Über das Skull-Schmelzen. Chem Ing Tech 55 (1983) 716-717
31. Römer H., Luther K.D., and Assmus W. Coloured zirconia. Cryst Res Technol 29 6 (1994) 787-794
32. Rödel T.C., Wang D., Su D.S., Lerch M., Prokofiev A., Luther K.D., et al. Nitrogen-doped zirconia single crystals. Cryst Res Technol 41 10 (2006) 950-954
33. Lerch M., and Wrba J. Formation of rock salt-type Zr(N, O, C) phases by carbothermal nitridation of zirconia. J Mater Sci Lett 15 (1996) 378-380
34. Caruso R., Gomez B.J., de Sanctis O., Feugeas J., Diaz-Parralejo A., and Sanchez-Bajo F. Ion nitriding of zirconia coated on stainless steel: structure and mechanical properties. Thin Solid Films 468 1-2 (2004) 142-148
35. Kathuria Y.P. Laser surface nitriding of yttria stabilized tetragonal zirconia. Surf Coat Technol 201 12 (2007) 5865-5869
36. Milani R., Cardoso R.P., Belmonte T., Figueroa C.A., Perottoni C.A., Zorzi J.E., et al. Nitriding of yttria-stabilized zirconia in atmospheric pressure microwave plasma. J Mater Res 24 6 (2009) 2021-2028
37. Valov I., De Souza R.A., Wang C., Börger A., Korte C., Martin M., et al. Preparation of nitrogen doped YSZ thin films by pulsed laser deposition and their characterisation. J Mater Sci 42 (2007) 1931-1941
38. Severin D., Sarakinos K., Kappertz O., Pflug A., and Wuttig M. Tailoring of structure formation and phase composition in reactively sputtered zirconium oxide films using nitrogen as an additional reactive gas. J Appl Phys 103 8 (2008) 083306
39. Valov I., Korte C., De Souza R.A., Janek J., and Martin M. Electrochemical incorporation of nitrogen into zirconia solid electrolyte. Electrochem Solid State Lett 9 5 (2006) F23-F26
40. Pichon L, Camelio S, Drouet M, Girardeau T, Lignou F, Straboni A. Plasma processing XIII, 2000-2006. The electrochemical society proceedings series, Pennington, NJ; 2000, p. 90.
41. Pichon L., Straboni A., Girardeau T., and Drouet M. Nitrogen and oxygen transport and reactions during plasma nitridation of zirconium thin films. J Appl Phys 87 (2000) 925-932
42. Wilcockson A., and Casselton R. Zirconium oxynitride formation during electrolysis of stabilized zirconia. J Am Ceram Soc 53 5 (1970) 293
43. Valov I, Luerssen B, Mutoro E, Gregoratti L, De Souza RA, Günther S, et al. Electrochemical activation of dinitrogen at iridium/zirconia solid electrolyte interfaces, in preparation.
44. Valov I., and Janek J. Kinetic studies of the electrochemical nitrogen reduction and incorporation into yttria stabilized zirconia. Solid State Ionics 177 19-25 (2006) 1619-1624
45. Lerch M., Boysen H., and Radaelli P. High-temperature neutron-scattering investigation of the β′ phase in the Mg-Zr-O-N system. J Phys Chem Solids 58 (1997) 1557-1568
46. Boysen H. The determination of anharmonic probability densities from static and dynamic disorder by neutron powder diffraction. Z Kristallogr 218 (2003) 123-131
47. Bärnighausen H. Group-subgroup relations between space groups: a useful tool in crystal chemistry. MATCH, Commun Math Chem 9 (1980) 139-175
48. 12. Acta Crystallogr B24 (1968) 1183-1190
49. 2n-2m: a new structural principle. Z Anorg Allg Chem 625 (1999) 57-69
50. O'Connor B.H., and Valentine T.M. A neutron diffraction study of the crystal structure of the C-form of yttrium sesquioxide. Acta Crystallogr B25 (1969) 2140
51. O'Keeffe M., and Andersson S. Rod packings and crystal chemistry. Acta Crystallogr A33 (1977) 914-923
52. Martinez Meta N.J., and Schweda E. Zirconium scandium oxide nitrides: formation and decomposition followed in situ by XRD and thermal analysis. J Solid State Chem 179 (2006) 1486-1489
53. Martinez Meta NJ. Dissertation Tübingen; 2008.
54. 0.43. Z Anorg Allg Chem, submitted for publication.
55. Swanson, and Fuyat. Natl Bur Stand (US) Circ 539 III (1954) 27
56. Gilles J.C., and Collongues R. Structure and properties of phases obtained from reaction of zirconium dioxide with ammonia. CR Compt Rend 254 (1962) 1084-1086
57. 4 system. J Therm Anal 48 (1997) 709-716
58. 4. Solid State Ionics 95 (1997) 87-93
59. 26. Z. Kristallogr, submitted for publication.
60. 2-ZrN. Science and technology of zirconia. Advances in ceramics vol. 12 (1983), American Ceramic Society Inc., Columbus, Ohio 164-173
61. 118. Solid State Sci 5 (2003) 1491-1497
62. Kaiser-Bischoff I., Boysen H., Frey F., Hoffmann J.U., Hohlwein D., and Lerch M. The defect structure of Y- and N-doped zirconia. J Appl Crystallogr 38 (2004) 139-146
63. Frey F., Boysen H., and Kaiser-Bischoff I. Diffuse scattering and disorder in zirconia. Z Kristallogr 220 (2005) 1017-1026
64. Kaiser-Bischoff I, Boysen H, Geudtner G, Bredow T. Theoretical and experimental investigation of local relaxation in cubic zirconia and yttrium-stabilized zirconia. J Appl Crystallogr, submitted for publication.
65. Bredow T., and Gerson A.R. Effect of exchange and correlation on bulk properties of MgO, NiO and CoO. Phys Rev B61 (2000) 5194-5201
66. Dovesi R., Saunders V.R., Roetti C., Orlando R., Zicovich-Wilson C.M., Harrison N.M., et al. CRYSTAL2006 user's manual (2006), University of Turin, Turin, Italy
67. Goff J.P., Hayes W., Hull S., Hutchings M.T., and Clausen K.N. Defect structure of yttria-stabilized zirconia and its influence on the ionic conductivity at elevated temperatures. Phys Rev B59 (1999) 14202-14219
68. Bogicevic A., Wolverton C., Crosbie G.M., and Stechel E.B. Defect ordering in aliovalently doped cubic zirconia from first principles. Phys Rev B64 (2001) 014106
69. Bredow T. Nitrogen distribution in cubic zirconia. Phys Rev B75 (2007) 144102
70. Maple, Universität Gießen; 1993.
71. Gerson A.R., Bredow T., Pacchioni G., Simpson D.J., and Jones R. Case studies of the application of quantum-chemical modelling as applied to ceramic interfaces. Ionics 7 (2001) 290-309
72. Molodetsky I., Navrotsky A., Di Salvo F., and Lerch M. Energetics of oxidation of oxynitrides: Zr-N-O, Y-Zr-N-O, Ca-Zr-N-O, and Mg-Zr-N-O. J Mater Res 15 (2000) 2558-2570
73. 4. Acta Crystallogr 20 (1966) 279-282
74. Sharma R., Naedele D., and Schweda E. In situ studies of nitridation of zirconia. Chem Mater 13 (2001) 4014-4018
75. Lerch M., Boysen H., Rödel T.C., Kaiser-Bischoff I., Hoelzel M., and Senyshyn A. High-temperature neutron powder diffraction study of scandia/nitrogen co-doped zirconia. Z Kristallogr 222 (2007) 335-340
76. 2. PCCP 7 (2005) 2061-2067
77. Kilo M., Homann T., and Bredow T. Molecular dynamics calculations of anion diffusion in nitrogen-doped yttria-stabilized zirconia. Philos Mag 87 (2007) 843-852
78. Brunauer G., Boysen H., Frey F., and Ehrenberg H. Domain structure and phase transition in Sc-doped zirconia. J Phys Condens Matter 14 (2002) 135-144
79. 8 - synthesis, neutron powder diffraction and Raman spectroscopy. Z Anorg Allg Chem 633 (2007) 790-794
80. Wang X.H., Lejus A.M., and Vivien D. Oxidation behaviour of lanthanide aluminium oxynitrides with magnetoplumbite-like structure. J Am Chem Soc 73 (1990) 770-774
81. Clarke S.J., Michie C.W., and Rosseinsky M.J. New zirconium titanium oxynitrides obtained by ammonolysis of zirconium titanate. Chem Mater 12 (2000) 863-865
82. Meyer S, Schweda E, Boysen H. Unpublished results.
83. Sharma R. Private communication.
84. Chung T.J., Lee J.S., and Kim D.Y. Surface nitridation of yttria-doped tetragonal zirconia polycrystals (y-TZP): microstructural evolution and kinetics. J Am Ceram Soc 82 11 (1999) 3193-3199
85. Lee J.S., Chung T.J., and Kim D.Y. Electrical and microstructural characterization on nitrogen-stabilized zirconia. Solid State Ionics 136-137 (2000) 39-44
86. Lee J.S., Fleig J., Maier J., Kim D.Y., and Chung T.J. Local conductivity of nitrogen-graded zirconia. J Am Ceram Soc 88 11 (2005) 3067-3074
87. Valov I., Ruehrup V., Klein R., Roedel T.C., Stork A., Berendts S., et al. Ionic and electronic conductivity of nitrogen doped YSZ crystals. Solid State Ionics 180 (2009) 1462-1470
88. Valov I. Nitrogen doped zirconia (N-YSZ): preparation, characterization and electrode processes. Dr. Rer. Nat. Thesis, Justus-Liebig-University, Giessen; 2006 (available online via: http://geb.uni-giessen.de/geb/volltexte/2006/3023/).
89. Röder T, Valov I, Berendts S, Lerch M, Janek J. Electrical conductivity of nitrogen-doped magnesium-stabilized zirconia, in preparation.
90. Lee DK, Fischer CC, Valov I, Reinacher J, Lerch M, Janek J. Mobility and electrochemical activity of nitrogen in nitrogen-doped yttria-stabilized zirconia revealed by an open cell voltage measurement, in preparation.
91. Kilo M., Taylor M.A., Argirusis C., Borchardt G., Lerch M., Kaitasov O., et al. Nitrogen diffusion in nitrogen-doped yttria stabilised zirconia. Phys Chem Chem Phys 6 13 (2004) 3645-3649
92. Taylor M.A., Kilo M., Argirusis C., Borchardt G., Valov I., Korte C., et al. Nitrogen tracer diffusion in yttria doped zirconium oxonitride. Defect Diffusion Forum 237-240 (2005) 479-484
93. Deghenghi G., Chung T.J., and Sergo V. Raman investigation of the nitridation of yttria-stabilized tetragonal zirconia. J Am Ceram Soc 86 1 (2003) 169-173
94. Vohrer U., and Wiemhöfer H.D. Spectroscopy and thermodynamics of electrons in yttria-stabilized zirconia. Ber Bunsen Phys Chem 96 (1992) 1646-1652
95. Kilner J.A., and Brook R.J. A study of oxygen conductivity in doped nonstoichiometric oxides. Solid State Ionics 6 (1982) 237-252
96. Philibert J. Atom movements: diffusion and mass transport in solids (1991), Les Éditions de Physique, Les Ulis
97. Ryssel H., and Ruge I. Ion implantation (1986), Wiley, Chichester
98. Kilo M., Argirusis C., Borchardt G., and Jackson R.A. Oxygen diffusion in yttria stabilized zirconia - experimental results and molecular dynamics calculations. Phys Chem Chem Phys 5 (2003) 2219-2224
99. Manning P.S., Sirman J.D., de Souza R.A., and Kilner J.A. The kinetics of oxygen transport in 9.5 mol% single crystal yttria stabilized zirconia. Solid State Ionics 100 (1997) 1-10
100. Kilo M., Borchardt G., Lesage B., Kaïtasov O., Weber S., and Scherrer S. Cation transport in yttria stabilized cubic zirconia. J Eur Ceram Soc 20 (2000) 2069-2077
101. Kilo M., Taylor M.A., Argirusis C., Borchardt G., Lesage B., Weber S., et al. Cation self-diffusion of 44Ca, 88Y, and 96Zr in single-crystalline calcia- and yttria-doped zirconia. J Appl Phys 94 (2003) 7547-7552
102. Borchardt G, Gömann K, Kilo M, Schmidt H. Diffusion in ceramics. In: Riedel R, Chen I-W, editors. Ceramics science and engineering, Wiley-VCH, in press.
103. 2. J Electrochem Soc 136 10 (1989) 2867-2876
104. Janek J., and Korte C. Electrochemical blackening of yttria-stabilized zirconia morphological instability of the moving reaction front. Solid State Ionics 116 (1999) 181-195
105. Farr R.D., and Vayenas C.G. Ammonia high-temperature solid electrolyte fuel cell. J Electrochem Soc 127 7 (1980) 1478-1483
106. Wojcik A., Middleton H., Damopoulos I., and Van Herle J. Ammonia as a fuel in solid oxide fuel cells. J Power Sources 118 1-2 (2003) 342-348
107. Ito Y., and Goto T. Electrochemistry of nitrogen and nitrides in molten salts. J Nucl Mater 344 1-3 (2005) 128-135
108. 3- redox couple in a LiBr-KBr-CsBr melt. J Phys Chem B 109 50 (2005) 23972-23975
109. 3. J Electroanal Chem 367 1-2 (1994) 183-188
110. Koleli F., and Ropke T. Electrochemical hydrogenation of dinitrogen to ammonia on a polyaniline electrode. Appl Catal B Environ 62 3-4 (2006) 306-310
111. Murakami T., Nohira T., Araki Y., Goto T., Hagiwara R., and Ogata Y.H. Electrolytic synthesis of ammonia from water and nitrogen under atmospheric pressure using a boron-doped diamond electrode as a nonconsumable anode. Electrochem Solid State Lett 10 4 (2007) E4-E6
112. Pospisil L., Bulickova J., Hromadova M., Gal M., Civis S., Cihelka J., et al. Electrochemical conversion of dinitrogen to ammonia mediated by a complex of fullerene C-60 and gamma-cyclodextrin. Chem Commun 22 (2007) 2270-2272
113. Schönberg N. Ternary metallic phases in the Ta-C-N, Ta-C-O, and Ta-N-O Systems. Acta Chem Scand 8 (1954) 620-623
114. Brauer G., and Weidlein J.R. Synthese und Eigenschaften des Tantaloxydnitrids TaON. Angew Chem 77 (1965) 913
115. Synthesis and properties of tantalum oxide nitride, TaON. Angew Chem Int Ed Engl 4 (1965) 875
116. 5 und das Tantaloxidnitrid TaON. Z Anorg Allg Chem 348 (1966) 298-308
117. 3Cl and TaON. Neorg Mater 2 (1966) 2120-2123
118. Brese N.E., and O'Keeffe M. Crystal chemistry of inorganic nitrides. Structure and bonding vol. 79 (1992), Springer, Berlin pp 307-78
119. Armytage D., and Fender B.E.F. Anion ordering in TaON: a powder neutron-diffraction investigation. Acta Crystallogr B30 (1974) 809-812
120. 5. J Mater Chem 11 (2001) 1248-1252
121. Orhan E., Tessier F., and Marchand R. Synthesis and energetics of yellow TaON. Solid State Sci 4 (2002) 1071-1076
122. Dronskowski R., and Blöchl P.E. Crystal orbital Hamilton populations (COHP): energy-resolved visualization of chemical bonding in solids based on density-functional calculations. J Phys Chem 97 (1993) 8617-8624
123. Lumey M.W., and Dronskowski R. The electronic structure of tantalum oxynitride and the falsification of α-TaON. Z Anorg Allg Chem 629 (2003) 2173-2179
124. Jones R.O., and Gunnarsson O. The density functional formalism, its applications and prospects. Rev Mod Phys 61 (1989) 689-746
125. Kraus W, Nolze G. PowderCell, Version 2.4, Berlin: Federal Institute for Materials Research and Testing; 2000.
126. Schilling H., Stork A., Irran E., Wolff H., Bredow T., Dronskowski R., et al. γ-TaON: a metastable polymorph of tantalum oxynitride. Angew Chem Int Ed 46 (2007) 2931-2934
127. Neuhaus A. Synthese Strukturverhalten und Valanzzustände der anorganischen Materie im Bereich hoher und höchster Drücke. Chimia 18 (1964) 93-103
128. Pauling L. The principles determining the structure of complex ionic crystals. J Am Chem Soc 51 (1929) 1010-1026
129. Birch F. Finite elastic strain of cubic crystals. Phys Rev 71 (1947) 809-824
130. Murnaghan F.D. Finite deformations of an elastic solid. Am J Math 59 (1937) 235-260
131. Wolff H., Bredow T., Lerch M., Schilling H., Irran E., Stork A., et al. A first-principles study of the electronic and structural properties of γ-TaON. J Phys Chem A 111 (2007) 2745-2749
132. Bredow T., Dronskowski R., Lerch M., Lumey M.W., Schilling H., and Pickardt J. Structure and stability of TaON polymorphs. Z Anorg Allg Chem 632 (2006) 1157-1162
133. 6N. Z Anorg Allg Chem 634 (2008) 2066
134. Lumey M.W., and Dronskowski R. First-principles electronic structure, chemical bonding, and high-pressure phase prediction of the oxynitrides of vanadium, niobium, and tantalum. Z Anorg Allg Chem 631 (2005) 887-893
135. Lowther T. Compressibility of highly coordinated metal oxynitrides: LDA calculations. Phys Rev B 72 (2005) 172105
136. Mills G., Jónsson H., and Schenter G.K. Reversible work transition state theory: application to dissociative adsorption of hydrogen. Surf Sci 324 (1995) 305-337
137. Saunders V.R., Dovesi R., Roetti C., Orlando R., Zicovich-Wilson C.M., and Harrison N.M. CRYSTAL06 user's manual (2006), University of Torino, Torino
138. Kresse G., and Hafner J. Ab initio molecular dynamics for liquid metals. Phys Rev B 47 (1993) 558-561
139. Kresse G., and Furthmüller J. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys Rev B 54 (1996) 11169-11186
140. See theory article in this special issue.
141. Wolff H., Eck B., and Dronskowski R. A density-functional study of nitrogen and oxygen mobility in fluorite-type tantalum oxynitrides. In: Nagel W.E., Kröner D.B., and Resch M.M. (Eds). High performance computing in science and engineering '08 (2009), Springer 109-117
142. Perdew J.P., and Wang Y. Accurate and simple analytic representation of the electron-gas correlation energy. Phys Rev B 45 (1992) 13244-13249
143. Perdew J.P., Chevary J., Vosko S.H., Jackson K.A., Pederson M.R., Singh D.J., et al. Atoms, molecules, solids and surfaces: applications of the generalized gradient approximation. Phys Rev B 46 (1992) 6671-6687
144. Perdew J.P., Chevary J., Vosko S.H., Jackson K.A., Pederson M.R., Singh D.J., et al. Erratum: Atoms, molecules, solids and surfaces: applications of the generalized gradient approximation. Phys Rev B 48 (1993) 4978
145. Vanderbilt D. Soft self-consistent pseudopotentials in a generalized eigenvalue formalism. Phys Rev B 41 (1990) 7892
146. Blöchl P.E. Projector augmented-wave method. Phys Rev B 50 (1994) 17953-17979
147. Kresse G., and Joubert J. From ultrasoft pseudopotentials to the projector augmented wave method. Phys Rev B 59 (1999) 1758-1775
148. Wolff H., and Dronskowski R. Defect migration in fluorite-type tantalum oxynitrides: a first-principles study. Solid State Ionics 179 (2008) 816-818
149. Dronskowski R. Computational chemistry of solid state materials (2005), Wiley-VCH, Weinheim
150. 5 as a novel niobium precursor. J Alloys Compd 256 (1997) 151-154
151. Schilling H., Wolff H., Dronskowski R., and Lerch M. Fluorite-type solid solutions in the system Y-Ta-O-N: a nitrogen-rich analogue to yttria-stabilized zirconia (YSZ). Z Naturforsch B 61 (2006) 660-664
152. Schilling H, Wolff H, Dronskowski R, Lerch M, in press.
153. Schilling H., Lerch M., Boerger A., Becker K.D., Wolff H., Dronskowski R., et al. A new anatase-type phase in the system Mg-Ta-O-N. J Solid State Chem 179 (2006) 2416-2425
154. 2). Preparation and crystallochemical study. J Solid State Chem 107 (1993) 39-42
155. 4. Chem Mater 17 (2005) 152-156
156. Wolff H., Schilling H., Lerch M., and Dronskowski R. Density-functional and molecular-dynamics study on the physical properties of yttrium-doped tantalum oxynitride. J Solid State Chem 179 (2006) 2265-2270
157. Wolff H., Lerch M., Schilling H., Baehtz C., and Dronskowski R. A density-functional study on the stability of anatase-type phases in the system Mg-Ta-O-N. J Solid State Chem 181 (2008) 2684-2689
158. Henkelman G., and Jónsson H. Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points. J Chem Phys 113 (2000) 9978-9985
159. Henkelman G., Uberuaga B.P., and Jónsson H. A climbing image nudged elastic band method for finding saddle points and minimum energy paths. J Chem Phys 113 (2000) 9901-9904
160. Jónsson H., Mills G., and Jacobsen K.W. Classical and quantum dynamics in condensed phase simulations (1998), World Scientific, Singapore
161. Kresse G., and Hafner J. Ab initio molecular-dynamics simulation of the liquid-metal-amorphous-semiconductor transition in germanium. Phys Rev B 49 (1994) 14251-14269
162. Kresse G., and Furthmüller J. Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set. Comput Mater Sci 6 (1996) 15-50
163. Chevire F., Tessier F., and Marchand R. Optical properties of rare-earth oxides and oxynitrides. Silicates Industriels 69 (2004) 159-163
164. Mogensen M., Lybye D., Bonanos N., Hendriksen P.V., and Poulsen F.W. Factors controlling the oxide ion conductivity of fluorite and perovskite structured oxides. Solid State Ionics 174 (2004) 279-286
165. Shannon R.D. Revised effective ionic radii and systematic studies of interatomic distances in halides and chalcogenides. Acta Crystallogr A32 (1976) 751-767
166. Janek J, Lerch M. Solid state electrochemistry with nitrogen, in preparation.
167. Börger A. Spektroskopische Untersuchungen von Substitutionseffekten in Kristallen, Dissertation, Braunschweig; 2006.
168. (x) semiconductor pigments. Mater Res Bull 36 (2001) 1399-1403
169. 5 by UPS and electrochemical methods. J Phys Chem B 107 (2003) 1798-1803
170. 5 produced by high-temperature ammonolysis of tantalum oxide. J Solid State Chem 179 (2006) 3518-3522
171. Granqvist CG. Handbook of inorganic electrochromic materials. Amsterdam; 1995.
172. Demiryont H., Sites J.R., and Geib K. Effects of oxygen content on the optical properties of tantalum oxide films deposited by ion-beam sputtering. Appl Opt 24 (1985) 490-493
173. Adams J.W., Nakamura H.H., Ingel R.P., and Rice R.W. Thermal expansion behaviour of single-crystal zirconia. J Am Ceram Soc 68 (1985) 228-231
174. Rahäuser O. Ph.D. thesis, University of Wuerzburg; 1998.
175. 3, two new minerals in limestone inclusions in the lava of the Ettringer Bellerberg. Jb Miner Mh (1964) 22-29
176. 33]. Nature 332 (1988) 525-526
177. 33). Mater Res Bull 23 (1988) 1033-1038
178. 33) - a possible high-temperature moisture sensor. J Appl Electrochem 19 (1989) 410-412
179. Yang S., Kondo J.N., Hayashi K., Hirano M., Domen K., and Hosono H. Partial oxidation of methane to syngas over promoted C12A7. Appl Catal A 277 (2004) 239-246
180. Dong T., Li J., Huang F., Wang L., Tu J., Torimoto Y., et al. One-step synthesis of phenol by O- and OH-emission material. Chem Commun (2005) 2724-2726
181. 3 surface. J Phys Chem B 109 (2005) 12032-12037
182. 3. Chem Mater 17 (2005) 6311-6316
183. Büssem W., and Eitel A. The structure of pentacalcium trialuminate. Z Kristallogr 95 (1936) 175-188
184. 3. N Jb Miner Mh 35 (1970) 547-552
185. .12). Acta Chem Scand A41 (1987) 110-112
186. 33): a high-temperature neutron powder diffraction study. Acta Crystallogr B63 (2007) 675-682
187. Palacios L., De La Torres A., Bruque S., Garcia-Munoz J., Garcia-Granda S., Sheptyakov D., et al. Crystal structures and in-situ formation study of mayenite electrides. Inorg Chem 46 (2007) 4167-4176
188. 3 crystal. Chem Lett 36 7 (2007) 902-903
189. Palacios L., Cabeza A., Bruque S., García-Granda S., and Aranda M.A.G. Structure and electrons in mayenite electrides. Inorg Chem 2008 (2008) 2661-2667
190. 3: a temperature-dependent neutron powder diffraction study. Solid State Ionics 179 (2008) 2365-2371
191. 33. J Electrochem Soc 112 (1965) 625-626
192. 3 crystals. Cryst Growth Des 6 (2006) 1602-1605
193. 33 by the floating zone method. J Cryst Growth 237-239 (2002) 801-805
194. 33 by floating method in magnetic field. Cryst Res Technol 40 (2005) 329-333
195. 3 single-crystal growth by melt state control using the floating zone method. Cryst Growth Des 8 (2008) 1271-1275
196. 33 - understanding the route from a solid electrolyte to a semiconductor and electride. Phys Chem Chem Phys 11 17 (2009) 3105-3114
197. 3. J Phys Chem B 109 (2005) 11900-11906
198. - radicals. J Am Chem Soc 124 5 (2002) 738-739
199. 2- radicals. Chem Mater 15 (2003) 255-263
200. 3 engineered to incorporate oxygen radicals. Electrochem Solid State Lett 5 9 (2002) J13-J16
201. 3 studied by continuous wave and pulsed electron paramagnetic resonance. J Phys Chem B 108 (2004) 18557-18568
202. 3 with a nanoporous structure. Chem Mater 15 (2003) 1851-1854
203. 3. Solid State Ionics 173 1-4 (2004) 89-94
204. 3 originating from the incorporation of active anions. Bull Chem Soc Jpn 80 5 (2007) 872-884
205. 18O labeling and micro-Raman spectroscopy. J Phys Chem C 111 (2007) 14855-14861
206. 3. J Am Ceram Soc 47 2 (1964) 105-106
207. 3. J Am Ceram Soc 51 9 (1968) 531
208. 2. Acta Crystallogr B29 (1973) 1550-1551
209. Song C., Sun J., Li J., Ning S., Yamamoto M., Tu J., et al. Characteristics and mechanism of atomic fluorine anions emission from nanoporous crystal [CaAlO]·(F)(O) surface. J Phys Chem C 112 (2008) 19061-19068
210. 3 structure and its relationship to garnet. Acta Crystallogr C44 (1988) 589-590
211. 3. Phys Rev B 73 (2006) 205108-1-7
212. -). Science 301 (2003) 626-629
213. Hayashi K., Matsuishi S., Kamiya T., Hirano M., and Hosono H. Light-induced conversion of an insulating refractory oxide into a persistent electronic conductor. Nature 419 (2002) 462-465
214. 3. J Phys Chem B 109 (2005) 23836-23842
215. 3 by electron-beam irradiation. Appl Phys Lett 86 (2005) 022109-1-3
216. Matsuishi S., Hayashi K., Hirano M., and Hosono H. Hydride ion as photoelectron donor in microporous crystal. J Am Chem Soc 127 (2005) 12454-12455
217. Boysen H., Kaiser-Bischoff I., and Lerch M. Anion diffusion processes in O- and N-mayenite investigated by neutron powder diffraction. Diffus Fundam 8 (2008) 2.1-2.8
218. Boysen H, Kaiser-Bischoff I, Lerch M, Berendts S, Börger A, Trots DM, et al. Structures and properties of variously doped mayenite investigated by neutron and synchrotron powder diffraction, Z Kristallogr, in press.
219. 33 solid electrolytes doped with zinc and phosphorous. Solid State Ionics 40-41 (1990) 896-899
220. 33. J Phys Chem C 113 20 (2009) 8938-8944
221. 33 - effect of hydrogen reduction. Solid State Ionics 59 3-4 (1993) 257-262
222. Sushko P.V., Shluger A.L., Hayashi K., Hirano M., and Hosono H. Electron localisation and confined electron gas in nanoporous inorganic electrides. Phys Rev Lett 91 (2003) 126401
223. 3. J Am Chem Soc 129 (2007) 942-951
224. 2x: analysis of optical reflectance spectra. J Phys Chem C 112 (2008) 4753-5760
225. Valov I, Berendts S, Lerch M, Janek J, in press.