Materials Data on VCu13As3S16 by Materials Project
VCu13As3S16 crystallizes in the cubic P-43n space group. The structure is three-dimensional. V4+ is bonded to four equivalent S2- atoms to form VS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra and edges with six equivalent CuS4 tetrahedra. All V–S bond lengths are 2.22 Å. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent AsS4 tetrahedra, corners with ten CuS4 tetrahedra, and an edgeedge with one VS4 tetrahedra. There are two shorter (2.29 Å) and two longer (2.32 Å) Cu–S bond lengths. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one VS4 tetrahedra, corners with three equivalent AsS4 tetrahedra, and corners with nine CuS4 tetrahedra. There are three shorter (2.27 Å) and one longer (2.38 Å) Cu–S bond lengths. In the third Cu1+ site, Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with four equivalent AsS4 tetrahedra and corners with eight CuS4 tetrahedra. All Cu–S bond lengths are 2.28 Å. As5+ is bonded to four equivalent S2- atoms to form AsS4 tetrahedra that share corners with twelve CuS4 tetrahedra. All As–S bond lengths are 2.31 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to one V4+ and four Cu1+ atoms to form distorted SVCu4 trigonal bipyramids that share corners with nine equivalent SCu3As tetrahedra and edges with three equivalent SVCu4 trigonal bipyramids. In the second S2- site, S2- is bonded to three Cu1+ and one As5+ atom to form SCu3As tetrahedra that share corners with nine equivalent SCu3As tetrahedra and corners with three equivalent SVCu4 trigonal bipyramids.
- 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:
- 1700181
- Report Number(s):
- mp-1202812
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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