Materials Data on Ta3(CuS3)2 by Materials Project
Abstract
Ta3(CuS3)2 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are three inequivalent Ta+3.33+ sites. In the first Ta+3.33+ site, Ta+3.33+ is bonded to six S2- atoms to form distorted TaS6 pentagonal pyramids that share corners with six CuS4 trigonal pyramids, edges with six TaS6 pentagonal pyramids, and a faceface with one CuS4 trigonal pyramid. There are a spread of Ta–S bond distances ranging from 2.45–2.54 Å. In the second Ta+3.33+ site, Ta+3.33+ is bonded to six S2- atoms to form distorted TaS6 pentagonal pyramids that share corners with seven CuS4 trigonal pyramids and edges with six TaS6 pentagonal pyramids. There are a spread of Ta–S bond distances ranging from 2.47–2.50 Å. In the third Ta+3.33+ site, Ta+3.33+ is bonded to six S2- atoms to form distorted TaS6 pentagonal pyramids that share corners with five CuS4 trigonal pyramids, edges with six TaS6 pentagonal pyramids, and a faceface with one CuS4 trigonal pyramid. There are a spread of Ta–S bond distances ranging from 2.47–2.54 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form distorted CuS4 trigonal pyramids that share corners with nine TaS6 pentagonal pyramids, cornersmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1218053
- 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; Ta3(CuS3)2; Cu-S-Ta
- OSTI Identifier:
- 1700755
- DOI:
- https://doi.org/10.17188/1700755
Citation Formats
The Materials Project. Materials Data on Ta3(CuS3)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1700755.
The Materials Project. Materials Data on Ta3(CuS3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1700755
The Materials Project. 2020.
"Materials Data on Ta3(CuS3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1700755. https://www.osti.gov/servlets/purl/1700755. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1700755,
title = {Materials Data on Ta3(CuS3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ta3(CuS3)2 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are three inequivalent Ta+3.33+ sites. In the first Ta+3.33+ site, Ta+3.33+ is bonded to six S2- atoms to form distorted TaS6 pentagonal pyramids that share corners with six CuS4 trigonal pyramids, edges with six TaS6 pentagonal pyramids, and a faceface with one CuS4 trigonal pyramid. There are a spread of Ta–S bond distances ranging from 2.45–2.54 Å. In the second Ta+3.33+ site, Ta+3.33+ is bonded to six S2- atoms to form distorted TaS6 pentagonal pyramids that share corners with seven CuS4 trigonal pyramids and edges with six TaS6 pentagonal pyramids. There are a spread of Ta–S bond distances ranging from 2.47–2.50 Å. In the third Ta+3.33+ site, Ta+3.33+ is bonded to six S2- atoms to form distorted TaS6 pentagonal pyramids that share corners with five CuS4 trigonal pyramids, edges with six TaS6 pentagonal pyramids, and a faceface with one CuS4 trigonal pyramid. There are a spread of Ta–S bond distances ranging from 2.47–2.54 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form distorted CuS4 trigonal pyramids that share corners with nine TaS6 pentagonal pyramids, corners with two equivalent CuS4 trigonal pyramids, and a faceface with one TaS6 pentagonal pyramid. There are a spread of Cu–S bond distances ranging from 2.23–2.33 Å. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form distorted CuS4 trigonal pyramids that share corners with nine TaS6 pentagonal pyramids, corners with two equivalent CuS4 trigonal pyramids, and a faceface with one TaS6 pentagonal pyramid. There are a spread of Cu–S bond distances ranging from 2.23–2.32 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three Ta+3.33+ and two equivalent Cu1+ atoms. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ta+3.33+ and one Cu1+ atom. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ta+3.33+ and one Cu1+ atom. In the fourth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ta+3.33+ and one Cu1+ atom. In the fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ta+3.33+ and one Cu1+ atom. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to three Ta+3.33+ and two equivalent Cu1+ atoms.},
doi = {10.17188/1700755},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat May 02 00:00:00 EDT 2020},
month = {Sat May 02 00:00:00 EDT 2020}
}