Materials Data on TaCuS3 by Materials Project
Abstract
CuTaS3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ta5+ is bonded to six S2- atoms to form distorted TaS6 octahedra that share corners with three equivalent CuS4 tetrahedra, edges with four equivalent TaS6 octahedra, and edges with two equivalent CuS4 tetrahedra. There are a spread of Ta–S bond distances ranging from 2.30–2.75 Å. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with three equivalent TaS6 octahedra, corners with two equivalent CuS4 tetrahedra, and edges with two equivalent TaS6 octahedra. The corner-sharing octahedra tilt angles range from 58–62°. There are three shorter (2.29 Å) and one longer (2.30 Å) Cu–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Ta5+ and one Cu1+ atom to form a mixture of distorted edge and corner-sharing STa3Cu tetrahedra. In the second S2- site, S2- is bonded in a 3-coordinate geometry to one Ta5+ and two equivalent Cu1+ atoms. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to two equivalent Ta5+ and one Cu1+ atom.
- Authors:
- Publication Date:
- Other Number(s):
- mp-3102
- 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; TaCuS3; Cu-S-Ta
- OSTI Identifier:
- 1205352
- DOI:
- https://doi.org/10.17188/1205352
Citation Formats
The Materials Project. Materials Data on TaCuS3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1205352.
The Materials Project. Materials Data on TaCuS3 by Materials Project. United States. doi:https://doi.org/10.17188/1205352
The Materials Project. 2020.
"Materials Data on TaCuS3 by Materials Project". United States. doi:https://doi.org/10.17188/1205352. https://www.osti.gov/servlets/purl/1205352. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1205352,
title = {Materials Data on TaCuS3 by Materials Project},
author = {The Materials Project},
abstractNote = {CuTaS3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ta5+ is bonded to six S2- atoms to form distorted TaS6 octahedra that share corners with three equivalent CuS4 tetrahedra, edges with four equivalent TaS6 octahedra, and edges with two equivalent CuS4 tetrahedra. There are a spread of Ta–S bond distances ranging from 2.30–2.75 Å. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with three equivalent TaS6 octahedra, corners with two equivalent CuS4 tetrahedra, and edges with two equivalent TaS6 octahedra. The corner-sharing octahedra tilt angles range from 58–62°. There are three shorter (2.29 Å) and one longer (2.30 Å) Cu–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Ta5+ and one Cu1+ atom to form a mixture of distorted edge and corner-sharing STa3Cu tetrahedra. In the second S2- site, S2- is bonded in a 3-coordinate geometry to one Ta5+ and two equivalent Cu1+ atoms. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to two equivalent Ta5+ and one Cu1+ atom.},
doi = {10.17188/1205352},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}