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Title: Materials Data on Ta14(CuS8)3 by Materials Project

Abstract

Ta14(CuS8)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fourteen inequivalent Ta+3.21+ sites. In the first Ta+3.21+ site, Ta+3.21+ is bonded to six S2- atoms to form distorted TaS6 pentagonal pyramids that share corners with two TaS6 octahedra, a cornercorner with one CuS4 trigonal pyramid, and edges with six TaS6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 43–48°. There are a spread of Ta–S bond distances ranging from 2.45–2.51 Å. In the second Ta+3.21+ site, Ta+3.21+ is bonded to six S2- atoms to form distorted TaS6 pentagonal pyramids that share corners with three TaS6 octahedra, a cornercorner with one CuS4 trigonal pyramid, and edges with six TaS6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of Ta–S bond distances ranging from 2.47–2.51 Å. In the third Ta+3.21+ site, Ta+3.21+ is bonded to six S2- atoms to form distorted TaS6 pentagonal pyramids that share corners with two TaS6 octahedra, a cornercorner with one CuS4 trigonal pyramid, and edges with six TaS6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 45–46°. There are a spread of Ta–S bond distances ranging from 2.46–2.51 Å. In the fourth Ta+3.21+ site,more » Ta+3.21+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing TaS6 octahedra. There are a spread of Ta–S bond distances ranging from 2.45–2.58 Å. In the fifth Ta+3.21+ site, Ta+3.21+ is bonded to six S2- atoms to form distorted TaS6 pentagonal pyramids that share a cornercorner with one TaS6 octahedra, a cornercorner with one CuS4 trigonal pyramid, edges with six TaS6 pentagonal pyramids, and a faceface with one TaS6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Ta–S bond distances ranging from 2.45–2.53 Å. In the sixth Ta+3.21+ site, Ta+3.21+ is bonded to six S2- atoms to form distorted TaS6 pentagonal pyramids that share corners with three TaS6 octahedra, edges with six TaS6 pentagonal pyramids, and a faceface with one CuS4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 40–43°. There are a spread of Ta–S bond distances ranging from 2.46–2.56 Å. In the seventh Ta+3.21+ site, Ta+3.21+ is bonded to six S2- atoms to form a mixture of distorted corner, edge, and face-sharing TaS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 52°. There are a spread of Ta–S bond distances ranging from 2.45–2.53 Å. In the eighth Ta+3.21+ site, Ta+3.21+ is bonded to six S2- atoms to form distorted TaS6 pentagonal pyramids that share a cornercorner with one TaS6 octahedra, corners with two equivalent CuS4 trigonal pyramids, edges with six TaS6 pentagonal pyramids, and a faceface with one TaS6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Ta–S bond distances ranging from 2.46–2.52 Å. In the ninth Ta+3.21+ site, Ta+3.21+ is bonded to six S2- atoms to form a mixture of distorted corner and edge-sharing TaS6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 40–43°. There are a spread of Ta–S bond distances ranging from 2.46–2.56 Å. In the tenth Ta+3.21+ site, Ta+3.21+ is bonded to six S2- atoms to form distorted TaS6 pentagonal pyramids that share a cornercorner with one TaS6 octahedra, a cornercorner with one CuS4 trigonal pyramid, edges with six TaS6 pentagonal pyramids, and a faceface with one TaS6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Ta–S bond distances ranging from 2.45–2.52 Å. In the eleventh Ta+3.21+ site, Ta+3.21+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing TaS6 octahedra. There are a spread of Ta–S bond distances ranging from 2.44–2.59 Å. In the twelfth Ta+3.21+ site, Ta+3.21+ is bonded to six S2- atoms to form a mixture of distorted corner and edge-sharing TaS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 45°. There are a spread of Ta–S bond distances ranging from 2.45–2.55 Å. In the thirteenth Ta+3.21+ site, Ta+3.21+ is bonded to six S2- atoms to form distorted TaS6 pentagonal pyramids that share corners with three TaS6 octahedra, a cornercorner with one CuS4 trigonal pyramid, and edges with six TaS6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of Ta–S bond distances ranging from 2.47–2.52 Å. In the fourteenth Ta+3.21+ site, Ta+3.21+ is bonded to six S2- atoms to form distorted TaS6 pentagonal pyramids that share corners with two TaS6 octahedra, a cornercorner with one CuS4 trigonal pyramid, and edges with six TaS6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 42–48°. There are a spread of Ta–S bond distances ranging from 2.46–2.51 Å. There are three 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 and a faceface with one TaS6 pentagonal pyramid. There are a spread of Cu–S bond distances ranging from 2.23–2.34 Å. In the second Cu1+ site, Cu1+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.22–2.34 Å. In the third Cu1+ site, Cu1+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.22–2.33 Å. There are twenty-four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three Ta+3.21+ and two Cu1+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Ta+3.21+ atoms. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ta+3.21+ and one Cu1+ atom. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ta+3.21+ and one Cu1+ atom. In the fifth S2- site, S2- is bonded to four Ta+3.21+ atoms to form a mixture of distorted corner and edge-sharing STa4 trigonal pyramids. In the sixth S2- site, S2- is bonded to four Ta+3.21+ atoms to form a mixture of distorted corner and edge-sharing STa4 trigonal pyramids. In the seventh S2- site, S2- is bonded to four Ta+3.21+ atoms to form distorted corner-sharing STa4 trigonal pyramids. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to three Ta+3.21+ atoms. In the ninth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ta+3.21+ and one Cu1+ atom. In the tenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ta+3.21+ and one Cu1+ atom. In the eleventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Ta+3.21+ atoms. In the twelfth S2- site, S2- is bonded in a distorted pentagonal planar geometry to five Ta+3.21+ atoms. In the thirteenth S2- site, S2- is bonded in a distorted pentagonal planar geometry to five Ta+3.21+ atoms. In the fourteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Ta+3.21+ atoms. In the fifteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ta+3.21+ and one Cu1+ atom. In the sixteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ta+3.21+ and one Cu1+ atom. In the seventeenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ta+3.21+ and one Cu1+ atom. In the eighteenth S2- site, S2- is bonded to four Ta+3.21+ atoms to form distorted corner-sharing STa4 trigonal pyramids. In the nineteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Ta+3.21+ atoms. In the twentieth S2- site, S2- is bonded to four Ta+3.21+ atoms to form distorted corner-sharing STa4 trigonal pyramids. In the twenty-first S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ta+3.21+ and one Cu1+ atom. In the twenty-second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ta+3.21+ and one Cu1+ atom. In the twenty-third S2- site, S2- is bonded in a 3-coordinate geometry to three Ta+3.21+ atoms. In the twenty-fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ta+3.21+ and one Cu1+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-676854
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; Ta14(CuS8)3; Cu-S-Ta
OSTI Identifier:
1283182
DOI:
https://doi.org/10.17188/1283182

Citation Formats

The Materials Project. Materials Data on Ta14(CuS8)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1283182.
The Materials Project. Materials Data on Ta14(CuS8)3 by Materials Project. United States. doi:https://doi.org/10.17188/1283182
The Materials Project. 2020. "Materials Data on Ta14(CuS8)3 by Materials Project". United States. doi:https://doi.org/10.17188/1283182. https://www.osti.gov/servlets/purl/1283182. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1283182,
title = {Materials Data on Ta14(CuS8)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Ta14(CuS8)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fourteen inequivalent Ta+3.21+ sites. In the first Ta+3.21+ site, Ta+3.21+ is bonded to six S2- atoms to form distorted TaS6 pentagonal pyramids that share corners with two TaS6 octahedra, a cornercorner with one CuS4 trigonal pyramid, and edges with six TaS6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 43–48°. There are a spread of Ta–S bond distances ranging from 2.45–2.51 Å. In the second Ta+3.21+ site, Ta+3.21+ is bonded to six S2- atoms to form distorted TaS6 pentagonal pyramids that share corners with three TaS6 octahedra, a cornercorner with one CuS4 trigonal pyramid, and edges with six TaS6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of Ta–S bond distances ranging from 2.47–2.51 Å. In the third Ta+3.21+ site, Ta+3.21+ is bonded to six S2- atoms to form distorted TaS6 pentagonal pyramids that share corners with two TaS6 octahedra, a cornercorner with one CuS4 trigonal pyramid, and edges with six TaS6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 45–46°. There are a spread of Ta–S bond distances ranging from 2.46–2.51 Å. In the fourth Ta+3.21+ site, Ta+3.21+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing TaS6 octahedra. There are a spread of Ta–S bond distances ranging from 2.45–2.58 Å. In the fifth Ta+3.21+ site, Ta+3.21+ is bonded to six S2- atoms to form distorted TaS6 pentagonal pyramids that share a cornercorner with one TaS6 octahedra, a cornercorner with one CuS4 trigonal pyramid, edges with six TaS6 pentagonal pyramids, and a faceface with one TaS6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Ta–S bond distances ranging from 2.45–2.53 Å. In the sixth Ta+3.21+ site, Ta+3.21+ is bonded to six S2- atoms to form distorted TaS6 pentagonal pyramids that share corners with three TaS6 octahedra, edges with six TaS6 pentagonal pyramids, and a faceface with one CuS4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 40–43°. There are a spread of Ta–S bond distances ranging from 2.46–2.56 Å. In the seventh Ta+3.21+ site, Ta+3.21+ is bonded to six S2- atoms to form a mixture of distorted corner, edge, and face-sharing TaS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 52°. There are a spread of Ta–S bond distances ranging from 2.45–2.53 Å. In the eighth Ta+3.21+ site, Ta+3.21+ is bonded to six S2- atoms to form distorted TaS6 pentagonal pyramids that share a cornercorner with one TaS6 octahedra, corners with two equivalent CuS4 trigonal pyramids, edges with six TaS6 pentagonal pyramids, and a faceface with one TaS6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Ta–S bond distances ranging from 2.46–2.52 Å. In the ninth Ta+3.21+ site, Ta+3.21+ is bonded to six S2- atoms to form a mixture of distorted corner and edge-sharing TaS6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 40–43°. There are a spread of Ta–S bond distances ranging from 2.46–2.56 Å. In the tenth Ta+3.21+ site, Ta+3.21+ is bonded to six S2- atoms to form distorted TaS6 pentagonal pyramids that share a cornercorner with one TaS6 octahedra, a cornercorner with one CuS4 trigonal pyramid, edges with six TaS6 pentagonal pyramids, and a faceface with one TaS6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Ta–S bond distances ranging from 2.45–2.52 Å. In the eleventh Ta+3.21+ site, Ta+3.21+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing TaS6 octahedra. There are a spread of Ta–S bond distances ranging from 2.44–2.59 Å. In the twelfth Ta+3.21+ site, Ta+3.21+ is bonded to six S2- atoms to form a mixture of distorted corner and edge-sharing TaS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 45°. There are a spread of Ta–S bond distances ranging from 2.45–2.55 Å. In the thirteenth Ta+3.21+ site, Ta+3.21+ is bonded to six S2- atoms to form distorted TaS6 pentagonal pyramids that share corners with three TaS6 octahedra, a cornercorner with one CuS4 trigonal pyramid, and edges with six TaS6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of Ta–S bond distances ranging from 2.47–2.52 Å. In the fourteenth Ta+3.21+ site, Ta+3.21+ is bonded to six S2- atoms to form distorted TaS6 pentagonal pyramids that share corners with two TaS6 octahedra, a cornercorner with one CuS4 trigonal pyramid, and edges with six TaS6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 42–48°. There are a spread of Ta–S bond distances ranging from 2.46–2.51 Å. There are three 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 and a faceface with one TaS6 pentagonal pyramid. There are a spread of Cu–S bond distances ranging from 2.23–2.34 Å. In the second Cu1+ site, Cu1+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.22–2.34 Å. In the third Cu1+ site, Cu1+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.22–2.33 Å. There are twenty-four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three Ta+3.21+ and two Cu1+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Ta+3.21+ atoms. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ta+3.21+ and one Cu1+ atom. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ta+3.21+ and one Cu1+ atom. In the fifth S2- site, S2- is bonded to four Ta+3.21+ atoms to form a mixture of distorted corner and edge-sharing STa4 trigonal pyramids. In the sixth S2- site, S2- is bonded to four Ta+3.21+ atoms to form a mixture of distorted corner and edge-sharing STa4 trigonal pyramids. In the seventh S2- site, S2- is bonded to four Ta+3.21+ atoms to form distorted corner-sharing STa4 trigonal pyramids. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to three Ta+3.21+ atoms. In the ninth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ta+3.21+ and one Cu1+ atom. In the tenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ta+3.21+ and one Cu1+ atom. In the eleventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Ta+3.21+ atoms. In the twelfth S2- site, S2- is bonded in a distorted pentagonal planar geometry to five Ta+3.21+ atoms. In the thirteenth S2- site, S2- is bonded in a distorted pentagonal planar geometry to five Ta+3.21+ atoms. In the fourteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Ta+3.21+ atoms. In the fifteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ta+3.21+ and one Cu1+ atom. In the sixteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ta+3.21+ and one Cu1+ atom. In the seventeenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ta+3.21+ and one Cu1+ atom. In the eighteenth S2- site, S2- is bonded to four Ta+3.21+ atoms to form distorted corner-sharing STa4 trigonal pyramids. In the nineteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Ta+3.21+ atoms. In the twentieth S2- site, S2- is bonded to four Ta+3.21+ atoms to form distorted corner-sharing STa4 trigonal pyramids. In the twenty-first S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ta+3.21+ and one Cu1+ atom. In the twenty-second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ta+3.21+ and one Cu1+ atom. In the twenty-third S2- site, S2- is bonded in a 3-coordinate geometry to three Ta+3.21+ atoms. In the twenty-fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ta+3.21+ and one Cu1+ atom.},
doi = {10.17188/1283182},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}