Materials Data on V(Cr7S10)2 by Materials Project
V(Cr7S10)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. V2+ is bonded to six S2- atoms to form VS6 octahedra that share corners with twelve CrS6 octahedra, edges with two equivalent VS6 octahedra, and faces with two equivalent CrS6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are two shorter (2.43 Å) and four longer (2.47 Å) V–S bond lengths. There are seven inequivalent Cr+2.71+ sites. In the first Cr+2.71+ site, Cr+2.71+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with two equivalent VS6 octahedra, corners with four equivalent CrS6 octahedra, edges with six CrS6 octahedra, and a faceface with one CrS6 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of Cr–S bond distances ranging from 2.37–2.51 Å. In the second Cr+2.71+ site, Cr+2.71+ is bonded to six S2- atoms to form a mixture of edge, corner, and face-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of Cr–S bond distances ranging from 2.37–2.51 Å. In the third Cr+2.71+ site, Cr+2.71+ is bonded to six S2- atoms to form a mixture of edge, corner, and face-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of Cr–S bond distances ranging from 2.36–2.51 Å. In the fourth Cr+2.71+ site, Cr+2.71+ is bonded to six S2- atoms to form a mixture of edge, corner, and face-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 46–52°. There are a spread of Cr–S bond distances ranging from 2.36–2.51 Å. In the fifth Cr+2.71+ site, Cr+2.71+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with two equivalent CrS6 octahedra, corners with four equivalent VS6 octahedra, edges with six CrS6 octahedra, and a faceface with one VS6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Cr–S bond distances ranging from 2.37–2.48 Å. In the sixth Cr+2.71+ site, Cr+2.71+ is bonded to six S2- atoms to form a mixture of edge, corner, and face-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Cr–S bond distances ranging from 2.45–2.47 Å. In the seventh Cr+2.71+ site, Cr+2.71+ is bonded to six S2- atoms to form a mixture of edge, corner, and face-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of Cr–S bond distances ranging from 2.43–2.46 Å. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Cr+2.71+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Cr+2.71+ atoms. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Cr+2.71+ atoms. In the fourth S2- site, S2- is bonded to five Cr+2.71+ atoms to form a mixture of distorted edge and corner-sharing SCr5 trigonal bipyramids. In the fifth S2- site, S2- is bonded to five Cr+2.71+ atoms to form a mixture of distorted edge and corner-sharing SCr5 trigonal bipyramids. In the sixth S2- site, S2- is bonded to five Cr+2.71+ atoms to form a mixture of distorted edge and corner-sharing SCr5 trigonal bipyramids. In the seventh S2- site, S2- is bonded to five Cr+2.71+ atoms to form a mixture of distorted edge and corner-sharing SCr5 trigonal bipyramids. In the eighth S2- site, S2- is bonded to two equivalent V2+ and three equivalent Cr+2.71+ atoms to form a mixture of distorted edge and corner-sharing SV2Cr3 trigonal bipyramids. In the ninth S2- site, S2- is bonded in a rectangular see-saw-like geometry to one V2+ and three Cr+2.71+ atoms. In the tenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Cr+2.71+ 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:
- 1737342
- Report Number(s):
- mp-1216997
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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