U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on VCu3(SeS)2 by Materials Project
Abstract
VCu3(SeS)2 is Stannite-like structured and crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. V5+ is bonded to two equivalent Se2- and two equivalent S2- atoms to form VSe2S2 tetrahedra that share edges with six CuSe2S2 tetrahedra. Both V–Se bond lengths are 2.35 Å. Both V–S bond lengths are 2.22 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to two equivalent Se2- and two equivalent S2- atoms to form CuSe2S2 tetrahedra that share corners with eight CuSe2S2 tetrahedra and edges with two equivalent VSe2S2 tetrahedra. Both Cu–Se bond lengths are 2.43 Å. Both Cu–S bond lengths are 2.28 Å. In the second Cu1+ site, Cu1+ is bonded to two equivalent Se2- and two equivalent S2- atoms to form CuSe2S2 tetrahedra that share corners with eight equivalent CuSe2S2 tetrahedra and edges with two equivalent VSe2S2 tetrahedra. Both Cu–Se bond lengths are 2.41 Å. Both Cu–S bond lengths are 2.30 Å. Se2- is bonded to one V5+ and three Cu1+ atoms to form distorted SeVCu3 tetrahedra that share corners with two equivalent SeVCu3 tetrahedra, corners with four equivalent SVCu3 tetrahedra, an edgeedge with one SeVCu3 tetrahedra, and edges with two equivalent SVCu3 tetrahedra.more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1216363
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; VCu3(SeS)2; Cu-S-Se-V
- OSTI Identifier:
- 1739400
- DOI:
- https://doi.org/10.17188/1739400
Citation Formats
The Materials Project. Materials Data on VCu3(SeS)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1739400.
The Materials Project. Materials Data on VCu3(SeS)2 by Materials Project. United States. doi:https://doi.org/10.17188/1739400
The Materials Project. 2020.
"Materials Data on VCu3(SeS)2 by Materials Project". United States. doi:https://doi.org/10.17188/1739400. https://www.osti.gov/servlets/purl/1739400. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1739400,
title = {Materials Data on VCu3(SeS)2 by Materials Project},
author = {The Materials Project},
abstractNote = {VCu3(SeS)2 is Stannite-like structured and crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. V5+ is bonded to two equivalent Se2- and two equivalent S2- atoms to form VSe2S2 tetrahedra that share edges with six CuSe2S2 tetrahedra. Both V–Se bond lengths are 2.35 Å. Both V–S bond lengths are 2.22 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to two equivalent Se2- and two equivalent S2- atoms to form CuSe2S2 tetrahedra that share corners with eight CuSe2S2 tetrahedra and edges with two equivalent VSe2S2 tetrahedra. Both Cu–Se bond lengths are 2.43 Å. Both Cu–S bond lengths are 2.28 Å. In the second Cu1+ site, Cu1+ is bonded to two equivalent Se2- and two equivalent S2- atoms to form CuSe2S2 tetrahedra that share corners with eight equivalent CuSe2S2 tetrahedra and edges with two equivalent VSe2S2 tetrahedra. Both Cu–Se bond lengths are 2.41 Å. Both Cu–S bond lengths are 2.30 Å. Se2- is bonded to one V5+ and three Cu1+ atoms to form distorted SeVCu3 tetrahedra that share corners with two equivalent SeVCu3 tetrahedra, corners with four equivalent SVCu3 tetrahedra, an edgeedge with one SeVCu3 tetrahedra, and edges with two equivalent SVCu3 tetrahedra. S2- is bonded to one V5+ and three Cu1+ atoms to form distorted SVCu3 tetrahedra that share corners with two equivalent SVCu3 tetrahedra, corners with four equivalent SeVCu3 tetrahedra, an edgeedge with one SVCu3 tetrahedra, and edges with two equivalent SeVCu3 tetrahedra.},
doi = {10.17188/1739400},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sun May 03 00:00:00 EDT 2020},
month = {Sun May 03 00:00:00 EDT 2020}
}