Crystal chemistry and metal-hydrogen bonding in anisotropic and interstitial hydrides of intermetallics of rare earth (R) and transition metals (T), RT3 and R2T7

Zeitschrift fur Kristallographie

Volumn 223, Issue 10, 2008, Pages 674-689

  Yartys, Volodymyr A ^a   Vajeeston, Ponniah ^b   Riabov, Alexander B ^a   Ravindran, Ponniah ^b   Denys, Roman V ^a   Maehlen, Jan Petter ^a   Delaplane, Robert G ^a   Fjellvåg, Helmer ^b  

^a INSTITUTE FOR ENERGY TECHNOLOGY   (Norway)

^b UNIVERSITY OF OSLO   (Norway)

Author keywords

Bonding mechanism; Crystal structures; Metal hydrides; Nickel; Rare earth metals

Indexed keywords

EID: 65349138157     PISSN: 00442968     EISSN: None     Source Type: Journal    
DOI: 10.1524/zkri.2008.1030     Document Type: Article

References (47)

1. Yartys, V.A.; Burnasheva, V.V.; Semenenko, K.N.: Structural chemistry of hydrides of intermetallic compounds. Sov. Advances in Chem. 52 (1983) 529-562.
2. Yartys, V.A.; Riabov, A.B.; Lototsky, M.V.: Materials science and crystal chemistry of intermetallic hydrides, pp. 156-168. Spolom, Lviv, 2006.
3. Oesterreicher, H.; Ensslen, K.; Kerlin, A.; Bucher, E.: Hydriding behavior in Ca-Mg-Ni-B. Mat. Res. Bull. 15 (1980) 275-283.
4. 2 system, where R = Y Gd, Dy, Ho. Zhur.Neorg. Khim. 27 (1982) 2439-2440.
5. 2 absorption. Solid State Commun. 32 (1980) 1241-1242.
6. 3 intermetallics and their hydrides. J. Alloys Compd. 446-447 (2007) 166-172.
7. 3 where R is rare earth metal of yttrium subgroup. Zhur.Neor Khim. 27 (1982) 1906-1910.
8. 1.8 Fizika Tverdogo Tela 23 (1981) 1226-1229.
9. x (x = 0, 1.3, 1.8) J. Alloys Comp. 413 (2006) 106-113.
10. x (0 = x = 3,75). J. Alloys Compd. 404-406 (2005) 89-94.
11. 3 structure. J. Alloys Compd. 446-447 (2007) 28-33.
12. 7.7 determined by neutron powder diffraction and X-ray absorption spectroscopy. J. Sol. State Chem. 177 (2004) 2542-2549.
13. 3 compounds (R - r.e.m. and Y). Izv.Akad.Nauk SSSR, Neorg. Materialy 15 (1979) 801-806.
14. Van Essen, R.H.; Buschow, K.H.J.: Hydrogen sorption characteristics of Ce-3d and Y-3d intermetallic compounds. J. Less-Common Met. 70 (1980) 189-198.
15. ∼4 hydrides. J. Alloys Compd. 231 (1995) 104-107.
16. 2 from X-ray and neutron powder diffraction. Phys. Rev. B 76 (2007) 184444.
17. x (0 = x = 4.3). J. Sol. State Chem. 179 (2006) 1041-1052.
18. Kost, M.E.; Mikheeva, V.l.; Raevskaya, M.V.; Yaropolova, E.I.; Shilov, A.L.: Ternary compounds in the Sm-Mn-H and SmFe-H systems. Zhur.Neorg. Khim. 24 (1979) 3188-3190.
19. Bechman, C.A.; Goudy, A.; Takeshita, T.; Wallace, W.E.; Craig, R.S.: Solubility of hydrogen in intermetallics containing rare earth and 3d transition metals. Inorg.Chem. 15 (1976) 2184-2187.
20. 3 hydrides. J.Less-Common Met. 73 (1980) 283-290.
21. x hydrides. J.Appl.Phys. 50 (1979) 7690-7692.
22. Yartys, V.A.; Isnard, O.; Riabov, A.B.; Akselrud, L.G.: Unusual effects on hydrogénation: anomalous expansion and volume contraction J. Alloys Compd. 356-357 (2003) 109-113.
23. Yartys, V.A.; Riabov, A.B.; Denys, R.V.; Sato M.; Delaplane R.G.: Novel intermetallic hydrides. J. Alloys Compd. 408-412 (2006) 273-279.
24. 4.7 hydride. J. Solid State Chem. 180 (2007) 2566-2576.
25. -4. Inorg. Chem. 46 (2007) 2914-2920.
26. 2 system. J. Sol. State Chem. 181 (2008) 812-821.
27. 3) compounds. Adv.Chem. Ser. 167 (1978) 312-326.
28. 3 structure types Int. J. Hydrogen Energy 7 (1982) 957-965.
29. 2.8 J. Alloys Compd. 446-447 (2007) 3-5.
30. BlÖchl, P. E.: Projector augmented-wave method. Phys. Rev. B 50 (1994) 17953-17979.
31. Kresse, G.: Joubert, J.: From ultrasoft pseudopotentials to the projector augmented-wave method. Phys. Rev. B 59 (1999) 1758-1775.
32. Kresse, G.; Hafner, J.: Ab initio molecular dynamics for liquid metals. Phys. Rev. B 47 (1993) 558-561.
33. Kresse, G.: Furthmuller, 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.
34. Perdew, J. P.: Generalized gradient approximation. In: Electronic Structure of Solids (Eds. P. Ziesche, H. Eschrig), pp. 11-20, Akademie Verlag, Berlin, 1991.
35. Perdew, J. P.; Burke, K.; Wang, Y: Generalized gradient approximation for the exchange-correlation hole of a many-electron system. Phys. Rev. B 54 (1996) 16533-16539.
36. Perdew, J. P.; Burke, K.; Ernzerhof, M.: Generalized gradient approximation made simple. Phys. Rev. Lett. 77 (1996) 3865-3868.
37. BlÖchl, P.E.; Jepsen, O.; Andersen, O.K: Improved tetrahedron method for Brillouin-zone integrations. Phys. Rev. B 49 (1994) 16223-16233.
38. 1.333 (R = La, Ce, Nd). Phys. Rev. B 67 (2003) 0141011-01410111.
39. Savin, A.; Becke, A.D.; Flad, J.; Nesper, R.; Preuss, H.; von Schnering, H.G.: A new look at electron localization. Angew. Chem. Int. Ed. Engl. 30 (1991) 409-412.
40. Savin, A.; Jepsen, O.; Flad, J.; Andersen, O.K.; Preuss, H.; von Schnering, H.G.: Electron localization in solid-state structures of the elements: The diamond structure. Angew. Chem. Int. Ed. Engl. 31 (1992) 187-188.
41. Silvi, B.; Savin, A.: Classification of chemical bonds based on topological analysis of electron localization functions. Nature 371 (1994) 683-686.
42. Becke, A.D.; Edgecombe, K.E.: A simple measure of electron localization in atomic and molecular systems. J. Chem. Phys. 92 (1990) 5397-5403.
43. 12" Anions. Angew. Chem., Int. Ed. 45 (2006) 7770-7773.
44. 8 Hydride. J. Phys. Chem. C. 111 (2007) 12391-12396.
45. Bader, R.F.W: Atoms in molecules: A Quantum Theory. Oxford University Press, New York, 1990.
46. Henkelman, G.; Arnaldsson, A.; JÓnsson, H.: A fast and robust algorithm for Bader decomposition of charge density. Comput. Mater. Sci. 36 (2006) 354-360.
47. Guerra, C.F.; Handgraaf, J.-W; Baerends, E.J.; Bickelhaupt, F.M.: Voronoi deformation density (VDD) charges: Assessment of the Mulliken, Bader, Hirshfeld, Weinhold, and VDD methods for charge analysis. J. Comput. Chem. 25 (2003) 189-210.