New manganese-bearing antimonides and bismuthides with complex structures. synthesis, structural characterization, and electronic properties of Yb 9Mn4+xPn9 (Pn = Sb or Bi)+

Chemistry of Materials

Volumn 22, Issue 3, 2010, Pages 840-850

  Xia, Sheng Qing ^a,b   Bobev, Svilen ^a  

^a UNIVERSITY OF DELAWARE   (United States)

^b SHANDONG UNIVERSITY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

ANTIFERRO-MAGNETICALLY COUPLED; ANTIMONIDES; COMPLEX STRUCTURE; DOPANT ATOMS; ELECTRON-DEFICIENT; ELECTRONIC STRUCTURE CALCULATIONS; FULL POTENTIAL-LINEARIZED AUGMENTED PLANE WAVES; HIGH-TEMPERATURE REACTION; INTERSTITIAL SITES; ISOSTRUCTURAL COMPOUNDS; LINEAR MUFFIN-TIN ORBITALS; MAGNETIC SUSCEPTIBILITY MEASUREMENTS; METALLIC BEHAVIORS; SINGLE CRYSTAL X-RAY DIFFRACTION; SPACE GROUPS; STOICHIOMETRIC PHASIS; STRUCTURAL CHARACTERIZATION; STRUCTURE AND PROPERTIES; TEMPERATURE-DEPENDENT RESISTIVITY; TERNARY MATERIALS; THEORETICAL CALCULATIONS; TYPE STRUCTURES; ZN-SUBSTITUTED;

BISMUTH; CALCIUM; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; LITHIUM BATTERIES; MAGNETIC SUSCEPTIBILITY; MANGANESE; MANGANESE COMPOUNDS; SINGLE CRYSTALS; SYNTHESIS (CHEMICAL); TIN; TITANIUM COMPOUNDS; YTTERBIUM; ZINC;

CRYSTAL ATOMIC STRUCTURE;

EID: 76249093381     PISSN: 08974756     EISSN: 15205002     Source Type: Journal    
DOI: 10.1021/cm901633r     Document Type: Article

References (68)

1. Kauzlarich, S. M.; Ed. Chemistry, structure and Banding in Zintl Phases and Ions: VCH: New York. 1996, and references therein.
2. Snyder, G. J.: Toberer, E. S. Nat Mater. 2008, 7, 105-114.
3. Kauzlarich. S. M.; Brown. S. R.; Snyder. G. J. Dalton Trans. 2007, 27, 2099-2100.
4. Brown, S. R.; Kauzlarich. S. M.; Gascoin, F.; Snyder, G. J. Chem. Mater. 2006. 18, 1873-1877.
5. Toberer, E. S.; Cox, C. A.; Brown, S. R.; Ikeda, T.; May, A. F.: Kauzlarich, S. M.; Snyder, G. J. Adv. Funct. Mater. 2008, 18, 2795-2800.
6. Brown, S. R.; Toberer, E. S.; Ikeda, T.; Cox, C. A.; Gascoin, F.; Kauzlarich, S. M.; Snyder, G. J. Chem. Mater. 2008, 20, 3412-3419.
7. Wang, X. J.: Tang, M. B.; Chen, H. H.; Yang, X. X.: Zhao, J. T.; Burkhardt. U.; Grin, Y. App. Phvs. Lett 2009, 94, 092106.
8. Gascoin, F.: Ottensmann, S.; Stark. D.: Haile. S. M.; Snyder. G. J. Adv. Funct. Mater. 2005, 15, 1860-1864.
9. Wang. X. J.: Tang. M. B.: Zhao. J. T.: Chen. H. H.: Yang. X. X. App. Phys, Lett. 2007, 90, 232107.
10. Todorov, I.: Chung, D. Y.; Ye, L.; Freeman. A. J.; Kanatzidis, M. G. Inorg. Chem. 2009, 48, 4768-4776.
11. Madsen. G. K. H. J. Am. Chem. Soc. 2006, 128, 12140-12146.
12. Chan. J. Y.; Kauzlarich, S. M.: Klavins, P.; Shelton. R. N.; Webb, D. J. Chem. Mater. 1997, 9, 3132-3135.
13. Jiang. J.; kauzlarich, S. M. Chem. Master.2006, 70, 435-441.
14. Sanchez-Portal, D.: Martin, R. M.; Kauzlarich. S. M.; Pickett. W. F. Phys. Rev. B 2002, 65, 144414.
15. Holm, A. P.; Kauzlarich, S. M.: Morton. S. A.; Waddill, G. D.; Pickett. W. E.; Tobin, J. G. J. Am. Chem. Soc. 2002, 124, 9894-9898.
16. Fisher. I. R.; Bud'ko, S. I.: Song, C.; Canfield, P. C.; Ozawa, T. C.; Kauzlarich S. M. Phys. Rev. Lett. 2008, 85, 1120.
17. Holm. A. P.; Olmstead, M. M.; Kauzlanch. S. M. Inorg. Chem. 2003, 42, 1973-1981.
18. Kim, H.: Condron. C. L.; Holm, A. P.; Kauzlarich. S. M. J. Am. Chem. Soc. 2000, 122, 10720-10721.
19. Park. S. M.: Kim, S. J.: Kanatzidis, M. G. Inorg. Chem. 2005, 44, 4979-4982.
20. Kuromoto, T. Y.; Kauzlarich, S. M.; Webb, D. J. Chem. Mater. 1992, 4, 4435-4440.
21. Holm. A. P.: Park, S.-M.; Condron, C. I.; Kim, H.; Klavins, P.; Grandjean, F.; Hermann, R. P.; Long. G. J.; Kanatzidis, M. G.; Kauzlarich, S. M.; Kim, S.-J. Inorg. Chem. 2003, 42, 4660-4667.
22. Ahmadpour. F.; Kolodiazhnyi, T.; Mozharivskyj. Y. J. Solid State Chem. 2007, 180, 2420-2428.
23. Kim. S.-J.; Salvador, J.; Bile. D.; Mahanti. S. D.: Kanatzidis, M. G. J. Am. Chem. Soc. 2001, 123, 12704-12705.
24. Bobev, S.; Thompson, J. D.: Sarrao, J. L.; Olmstead. M. M.; Hope, H.; Kauzlarich, S. M. Inorg. Chem. 2004, 43, 5044-5052.
25. Xia, S.-Q.; Bobev, S. J. Am. Chem. Soc. 2007, 129, 10011-10018.
26. Xia. S.-Q.; Bobev, S. J. Am. Chem. 2007, 129, 4049-4057.
27. Bobev. S.; Merz, J.: Lima, A.; Fritsch, V.: Thompson. J. D.: Sarrao, J. I.; Gillessen. M.; Dronskowski, R. Inorg. Chem. 2006, 45, 2006, 4047-4054.
28. Xia, S.-Q.; Bobev, S. Inore. Chem. 2007, 46, 874-883.
29. Xia, S.-Q.; Myers, C.; Bobev, S. Eur. J. Inorg. 2008, 4262-4269.
30. Xia, S.-Q.: Hullmann, J.; Bobev, S.: Ozbay, A.: Nowak, E. R.; Fritsch, V. J. Solid State Chem. 2007, 180, 2088-2094
31. Bobev, S.: Fritsch, V.: Thompson, J. D.: Sarrao, J. L.; Eck, B.; Dronskowski, R.; Kauzlarich, S. M. J. Solid State Chem. 2005, 178, 1071-1079.
32. Xia, S.-Q.; Bobev, S. Inorg Chem. 2008, 47, 1919-1921.
33. Brechtel. E.; Cordier. G.; Schäfer, H. Z. Naturforsch. 1979, 34B, 1229-1233.
34. Villars, P.; Calvert, L. D. Pearson's Handbook of Crystallographic Data for Intermetallic Phases, 2nd ed.; American Society for Metals: Materials Park. OH. 1991.
35. Brechtel, E.: Cordier, G.; Schäfer. H. Z. Naturforsch. 36B, 1099-1104.
36. Morozkin, A. V.: Isnard, O.: Henry. P.; Granovsky. S.; Nirmala, R.: Manfrinetti, P. J. Alloys Compd. 2006, 420, 34-36.
37. Shannon, R. D.; Prewitt, C. T. Acta Crystallorg., Sect. 1969, 25, 925-945.
38. 9 is a new ternary phase, space group Pnma, a = 12.467(3) Å, b = 4.6227(9) A, c = 44.067(8) A. This structure is not fully established; preliminary structure refinements and a schematic drawing are provided in the Supporting Information.
39. 2 (see ref 19). Crystal data: space group Pnma. a = 16.200(9) Å, b = 14.768(5) Å,c = 8.438(5) Å.
40. 32 is a new ternary phase, space group Imma, a = 25.620(3) Å, b = 25.691(4) Å. c = 17.156(2) Å.This structure has extensive disorderand is not fully established; preliminary structure refinements and a schematic drawing are provided in the Supporting Information.
41. Ruehl. R.; Jeitschko, W. Mater, Res. Bull. 1979, 14, 513-517.
42. SMART NT, version 5.63; Bruker Analytical X-ray Systems, Inc.: Madison. WI, 2003.
43. SAINT NT, version 6.45; Bruker Analytical X-ray Systems, Inc.: Madison, WI, 2003.
44. SADABS NT, version 2.10; Bruker Analytical X-ray Systems, Inc.: Madison, WI, 2001.
45. SHELXTL. version 6.12; Bruker Analytical X-ray Systems, Inc.: Madison, WI, 2001.
46. (a)Andersen,O.K. Phys.Rev. B 1975, 72, 3060-3083.
47. (b)Andersen, O. K.; Jepsen, O. Phvs. Rev. Lett. 1984, 53, 2571-2574.
48. (c) Andersen, O. K.: Jepsen O.; Glözel, D. In Highlights of Condensed Matter Theory; Bassani, F., Fumi, F., Tosi, M. P., Eds.; North Holland: New York. 1985.
49. (d) Skriver, H. L. The LMTO Method; Springer: Berlin. 1984.
50. Jepsen. O.; Andersen, O. K. The Stuttgart TB-LMTO Program, Version 4.7.
51. Von Barth, U.: Hedin, L. J Phys, C 1972, 5, 1629-1642.
52. Koelling, D. D.; Harmon. B. N. J. Phvs. C 1977,10, 3107-3114.
53. Jepsen, O.; Andersen, O. K. Z. Phys.B 97, 1998, 35-47.
54. Lambrecht, W. R. L.: Andersen. O.K., Phys.Rev. B 1996, 34, 2439-2449.
55. Blöchl. P. E.; Jepsen, O.; Andersen. O. K. Phys., Rev. B. 1994, 49, 16223-16233.
56. (a) Madsen. G. K. H.: Blaha. P.: Schwarz. K.; Sjöstedt, E.; Nordström, L. Phys. Rev. B 2001, 64, 195134.
57. (b) Schwarz, K.; Blaha, P.; Madsen, G. K. H. Comput. Phys. Commun. 2002, 147, 71-76.
58. Blaha, P.; Schwarz, K.; Madsen, G. K. H.; Kvasnicka, D.; Luitz, J. WIEN2k, An Augmented Plane Wave + Local Orbitals Program for Calculating Crystal Properties; Technische Universität Wien: Wien, Austria, 2001.
59. Perdew, J. P.: Burke, S.: Ernzerhof, M. Phvs. Rev. Lett. 1996, 77, 3865-3868.
60. 9 is known (see ref 24), but the percent filling of the interstitial position in the previous report was higher, making the direct comparison of the metrics difficult.
61. Mewis. A. Z. Naturforsch. 1978. 33B. 382-384.
62. 2+ as a reference point, 0.80 Å vs 0.74 Å, respectively.
63. (a) Smart. J. S. Effective Theories of Magnetism; Saunders: Philadelphia, PA, 1966.
64. (b) Kittel, C. Introduction to Solid State Physics, 7th ed.; John Wiley and Sons: Hoboken. NJ, 1996.
65. Chan, J. Y.; Olmstead, M. M.: Kauzlarich, S. M.; Webb, D. J. Chem. Mater. 1998. 10, 3583-3588.
66. Holm, A. P.; Kauzlarich. S. M.; Morton, S. A.; Waddill, G. D.; Pickett, W. E.; Tobin, J. G. J. Am. Chem. Soc 2002, 124, 9894-9898.
67. Brock, S. L.; Greedan, J. E.: Kauzlarich. S. M. J. Solid State Chem. 1994, 113, 303-311.
68. For the sake of simplicity, all calculations and comparisons of the total energy are carried out using a supercell with a doubled c-axis and reduced symmetry. This was done to treat crystallographically equivalent Mn sites as independent, although some magnetic structures-for example, models AFM1 and AFM5-could also be calculated using the actual cell parameters in appropriate space groups.