Planar Fe6 cluster units in the crystal structure of RE 15Fe8C25 (RE = Y, Dy, Ho, Er)

Angewandte Chemie - International Edition

Volumn 49, Issue 33, 2010, Pages 5688-5692

  Davaasuren, Bambar ^a   Borrmann, Horst ^a   Dashjav, Enkhtsetseg ^a   Kreiner, Guido ^a   Widom, Michael ^b   Schnelle, Walter ^a   Wagner, Frank R ^a   Kniep, Rüdiger ^a  

^a MAX PLANCK INSTITUTE FOR CHEMICAL PHYSICS OF SOLIDS   (Germany)

^b CARNEGIE MELLON UNIVERSITY   (United States)

Author keywords

Carbides; Cluster compounds; Density functional calculations; Iron; Rare earths

Indexed keywords

CHEMICAL BONDINGS; CLUSTER COMPOUNDS; CLUSTER UNITS; DENSITY-FUNCTIONAL CALCULATIONS; IRON CARBIDES; TERNARY COMPOUNDS;

CARBIDES; CHEMICAL BONDS; CHEMICAL COMPOUNDS; COMPLEXATION; ERBIUM; HOLMIUM; RARE EARTHS;

CRYSTAL STRUCTURE;

EID: 77955337997     PISSN: 14337851     EISSN: 15213773     Source Type: Journal    
DOI: 10.1002/anie.201002338     Document Type: Article

References (34)

1. E. Dashjav, G. Kreiner, W. Schnelle, F. R. Wagner, R. Kniep, W. Jeitschko, J. Solid State Chem. 2007, 180, 636-653.
2. M. H. Gerss, W. Jeitschko, L. Boonk, J. Nienstedt, J. Grobe, E. Morsen, A. Leson, J. Solid State Chem. 1987, 70, 19-29.
3. R.-D. Hoffmann, R. Pöttgen, W. Jeitschko, J. Solid State Chem. 1992, 99, 134-139.
4. B. Rohrmoser, G. Eickerling, M. Presnitz, W. Scherer, V. Eyert, R-D. Hoffmann, U. Ch. Rodewald, C. Voigt, R. Pöttgen, J. Am. Chem. Soc. 2007, 129, 9356-9365.
5. R. Pöttgen, W. Jeitschko, U. Wortmann, M. E. Danebrock, J. Mater. Chem. 1992, 2, 633-637.
6. W. Jeitschko, M. H. Gerss, J. Less-Common Met. 1986, 116, 147.
7. A. M. Witte, W. Jeitschko, Z. Naturforsch. B 1996, 51, 249-255.
8. B. Davaasuren, E. Dashjav, G. Kreiner, H. Borrmann, M. Mihalkovic, R. Kniep, J. Solid State Chem. 2009, 182, 1331-1335.
9. H. H. Stadelmeyer, H. K. Park, Z. Metallkd. 1982, 73, 399-402.
10. H. K. Park, H. H. Stadelmeyer, L. T. Jordan, Z. Metallkd. 1981, 72, 417-422
11. Mixtures of the elements (RE: pieces, AMES, Fe: pieces, Alfa, and graphitic carbon: 99.95%, Chempur) in the molar ratio 15:8:26 were pressed into pellets, arc-melted, and annealed at 1373 K in Ta ampoules jacketed in fused silica tubes for 500 h. All handlings were performed under Ar atmosphere. For further details, see the Supporting Information.
12. -3; the crystal was twinned (twin law 010 100 001, twin fraction = 0.33; R1 = 0.02 and wR2 = 0.03 for all 6330 reflections and 78 variables. Further details on the crystal structure investigations may be obtained from the Fachinformationszentrum Karlsruhe, 76344 Eggenstein-Leopoldshafen, Germany (fax: (+49)7247-808-666; e-mail: crys-data@fiz-karlsruhe.de), on quoting the depository number CSD-421364. See also the Supporting Information.
13. 25: a = 1189.11(7) pm, c = 511.26(5) pm, Further details on the crystal structure investigation may be obtained from the Fachinformationszentrum Karlsruhe, 76344 Eggenstein-Leopoldshafen, Germany (fax: (+49)7247-808-666; e-mail: crysdata@fiz-karlsruhe. de), on quoting the depository numbers CSD-421364, CSD-420018, and CSD-421467).
14. J. Häglund, F. F. Guillermet, G. Grimvall, M. Korling, Phys. Rev. B 1993, 48, 11685-11691.
15. H. L. Yakel, Int. Met. Rev. 1985, 30, 17-40.
16. Z. Q. Lv, S. H. Sun, P. Jiang, B. Z. Wang, W. T. Fu, Comput. Mater. Sci. 2008, 42, 692-697.
17. M. H. Gerdes, W. Jeitschko, K. H. Wachtmann, M. E. Danebrock, J. Mater. Chem. 1997, 7, 2427-2431.
18. a) G. Kresse, J. Furthmtiller, Phys. Rev. B 1996, 54, 11169-11186;
19. b) G. Kresse, J. Joubert, Phys. Rev. B 1999, 59, 1758-1775.
20. O. Jepsen, A. Burkhard, O. K. Andersen, The Program TBLMTO-ASA, version 4.7, Max-Planck-Institut für Festkörperforschung, Stuttgart, Germany, 1999.
21. U. Barth, L. Hedin, J. Phys. C 1972, 5, 1629-1642.
22. E. Dashjav, Yu. Prots, G. Kreiner, W Schnelle, F. R. Wagner, R. Kniep, J. Solid State Chem. 2008, 181, 3121-3130.
23. R. Dronskowski, P.E. Blöchl, J. Phys. Chem. 1993, 97, 8617-8624.
24. a) M. Kohout, Int. J. Quantum Chem. 2004, 97, 651-658;
25. b) M. Kohout, K. Pernal, F. R. Wagner, Yu. Grin, Theor. Chem. Acc. 2004, 112, 453-459;
26. c) M. Kohout, Faraday Discuss. 2007, 135, 43-54;
27. d) M. Kohout, M. Wagner, Yu. Grin, Theor. Chem. Acc. 2008, 119, 413-420.
28. R. F. W. Bader, Atoms in Molecules: A Quantum Theory, Oxford University Press, Oxford, 1994.
29. B. Silvi, J. Mol. Struct. 2002, 614, 3-10.
30. a) M. V. Butovskii, O. L. Tok, F. R. Wagner, R. Kempe, Angew. Chem. 2008, 120, 6569-6572;
31. Angew. Chem. Int. Ed. 2008, 47, 6469-6472;
32. b) M.V. Butovskii, C. Döring, V. Bezugly, F. R. Wagner, Yu. Grin, R. Kempe, Nat. Chem. 2010, DOI: 10.1038/nchem.718.
33. M. Kohout, F. R. Wagner, Yu. Grin, Theor. Chem. Acc. 2002, 108, 150-156.
34. G. Jansen, M. Schubart, B. Findeis, L. H. Gade, I. J. Scowen, M. McPartlin, J. Am. Chem. Soc. 1998, 120, 7239-7251.