Materials Data on V4NiSb4 by Materials Project
V4NiSb4 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent V+2.50+ sites. In the first V+2.50+ site, V+2.50+ is bonded to six Sb3- atoms to form VSb6 octahedra that share corners with twelve VSb6 octahedra, corners with three equivalent NiSb5 trigonal bipyramids, edges with six equivalent VSb6 octahedra, faces with two VSb6 octahedra, and faces with three equivalent NiSb5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 52°. All V–Sb bond lengths are 2.81 Å. In the second V+2.50+ site, V+2.50+ is bonded to six Sb3- atoms to form VSb6 octahedra that share corners with twelve VSb6 octahedra, corners with three equivalent NiSb5 trigonal bipyramids, edges with six equivalent VSb6 octahedra, and faces with two VSb6 octahedra. The corner-sharing octahedral tilt angles are 52°. All V–Sb bond lengths are 2.81 Å. Ni2+ is bonded to five Sb3- atoms to form NiSb5 trigonal bipyramids that share corners with twelve VSb6 octahedra, corners with six equivalent NiSb5 trigonal bipyramids, and faces with six equivalent VSb6 octahedra. The corner-sharing octahedra tilt angles range from 29–61°. There are three shorter (2.45 Å) and two longer (2.74 Å) Ni–Sb bond lengths. There are three inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 7-coordinate geometry to six V+2.50+ and one Ni2+ atom. In the second Sb3- site, Sb3- is bonded in a 9-coordinate geometry to six equivalent V+2.50+ and three equivalent Ni2+ atoms. In the third Sb3- site, Sb3- is bonded in a 6-coordinate geometry to six equivalent V+2.50+ atoms.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1691314
- Report Number(s):
- mp-1216455
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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