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Title: Materials Data on CsTaPS6 by Materials Project

Abstract

CsTaPS6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to nine S+1.83- atoms. There are a spread of Cs–S bond distances ranging from 3.53–4.19 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight S+1.83- atoms. There are a spread of Cs–S bond distances ranging from 3.62–4.10 Å. In the third Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight S+1.83- atoms. There are a spread of Cs–S bond distances ranging from 3.45–3.89 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten S+1.83- atoms. There are a spread of Cs–S bond distances ranging from 3.51–4.15 Å. There are four inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to seven S+1.83- atoms to form distorted TaS7 pentagonal bipyramids that share a cornercorner with one PS4 tetrahedra, an edgeedge with one PS4 tetrahedra, and a faceface with one TaS7 pentagonal bipyramid. There are a spread of Ta–S bond distances ranging from 2.21–2.78 Å. In the second Ta5+ site, Ta5+ is bonded to seven S+1.83- atomsmore » to form distorted TaS7 pentagonal bipyramids that share edges with two PS4 tetrahedra and a faceface with one TaS7 pentagonal bipyramid. There are a spread of Ta–S bond distances ranging from 2.28–2.64 Å. In the third Ta5+ site, Ta5+ is bonded to seven S+1.83- atoms to form distorted TaS7 pentagonal bipyramids that share edges with two PS4 tetrahedra and a faceface with one TaS7 pentagonal bipyramid. There are a spread of Ta–S bond distances ranging from 2.27–2.71 Å. In the fourth Ta5+ site, Ta5+ is bonded to seven S+1.83- atoms to form distorted TaS7 pentagonal bipyramids that share a cornercorner with one PS4 tetrahedra, an edgeedge with one PS4 tetrahedra, and a faceface with one TaS7 pentagonal bipyramid. There are a spread of Ta–S bond distances ranging from 2.20–2.71 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four S+1.83- atoms to form PS4 tetrahedra that share edges with two TaS7 pentagonal bipyramids. There are a spread of P–S bond distances ranging from 2.04–2.07 Å. In the second P5+ site, P5+ is bonded to four S+1.83- atoms to form PS4 tetrahedra that share edges with two TaS7 pentagonal bipyramids. There are a spread of P–S bond distances ranging from 2.05–2.08 Å. In the third P5+ site, P5+ is bonded to four S+1.83- atoms to form PS4 tetrahedra that share a cornercorner with one TaS7 pentagonal bipyramid and an edgeedge with one TaS7 pentagonal bipyramid. There are a spread of P–S bond distances ranging from 1.98–2.10 Å. In the fourth P5+ site, P5+ is bonded to four S+1.83- atoms to form PS4 tetrahedra that share a cornercorner with one TaS7 pentagonal bipyramid and an edgeedge with one TaS7 pentagonal bipyramid. There are a spread of P–S bond distances ranging from 1.97–2.12 Å. There are twenty-four inequivalent S+1.83- sites. In the first S+1.83- site, S+1.83- is bonded in a 2-coordinate geometry to one Cs1+, one Ta5+, and one P5+ atom. In the second S+1.83- site, S+1.83- is bonded in a 2-coordinate geometry to two Ta5+ and one S+1.83- atom. The S–S bond length is 2.05 Å. In the third S+1.83- site, S+1.83- is bonded in a 2-coordinate geometry to one Cs1+, two Ta5+, and one S+1.83- atom. In the fourth S+1.83- site, S+1.83- is bonded in a 2-coordinate geometry to one Cs1+, two Ta5+, and one S+1.83- atom. The S–S bond length is 2.05 Å. In the fifth S+1.83- site, S+1.83- is bonded in a distorted water-like geometry to one Cs1+ and one P5+ atom. In the sixth S+1.83- site, S+1.83- is bonded in a distorted L-shaped geometry to two Cs1+, one Ta5+, and one P5+ atom. In the seventh S+1.83- site, S+1.83- is bonded in an L-shaped geometry to one Cs1+, one Ta5+, and one P5+ atom. In the eighth S+1.83- site, S+1.83- is bonded in a distorted L-shaped geometry to two Cs1+, one Ta5+, and one P5+ atom. In the ninth S+1.83- site, S+1.83- is bonded in an L-shaped geometry to one Ta5+ and one P5+ atom. In the tenth S+1.83- site, S+1.83- is bonded in a distorted L-shaped geometry to two Cs1+, one Ta5+, and one P5+ atom. In the eleventh S+1.83- site, S+1.83- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Ta5+, and one P5+ atom. In the twelfth S+1.83- site, S+1.83- is bonded in a 2-coordinate geometry to one Cs1+, one Ta5+, and one P5+ atom. In the thirteenth S+1.83- site, S+1.83- is bonded in a 1-coordinate geometry to two Cs1+ and two Ta5+ atoms. In the fourteenth S+1.83- site, S+1.83- is bonded in a 2-coordinate geometry to one Cs1+, one Ta5+, and one P5+ atom. In the fifteenth S+1.83- site, S+1.83- is bonded in a 2-coordinate geometry to two Cs1+, one Ta5+, and one P5+ atom. In the sixteenth S+1.83- site, S+1.83- is bonded in a bent 120 degrees geometry to one Cs1+, one Ta5+, and one P5+ atom. In the seventeenth S+1.83- site, S+1.83- is bonded in a distorted single-bond geometry to three Cs1+ and one P5+ atom. In the eighteenth S+1.83- site, S+1.83- is bonded in a distorted L-shaped geometry to two equivalent Cs1+, one Ta5+, and one P5+ atom. In the nineteenth S+1.83- site, S+1.83- is bonded in a distorted single-bond geometry to two Cs1+ and one Ta5+ atom. In the twentieth S+1.83- site, S+1.83- is bonded in a distorted L-shaped geometry to two Cs1+, one Ta5+, and one P5+ atom. In the twenty-first S+1.83- site, S+1.83- is bonded in a 2-coordinate geometry to one Cs1+, two Ta5+, and one S+1.83- atom. In the twenty-second S+1.83- site, S+1.83- is bonded in a single-bond geometry to two equivalent Cs1+ and one Ta5+ atom. In the twenty-third S+1.83- site, S+1.83- is bonded in a 2-coordinate geometry to one Cs1+ and two Ta5+ atoms. In the twenty-fourth S+1.83- site, S+1.83- is bonded in a 2-coordinate geometry to two Cs1+, one Ta5+, and one P5+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-555592
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; CsTaPS6; Cs-P-S-Ta
OSTI Identifier:
1268894
DOI:
https://doi.org/10.17188/1268894

Citation Formats

The Materials Project. Materials Data on CsTaPS6 by Materials Project. United States: N. p., 2014. Web. doi:10.17188/1268894.
The Materials Project. Materials Data on CsTaPS6 by Materials Project. United States. doi:https://doi.org/10.17188/1268894
The Materials Project. 2014. "Materials Data on CsTaPS6 by Materials Project". United States. doi:https://doi.org/10.17188/1268894. https://www.osti.gov/servlets/purl/1268894. Pub date:Sun Jun 29 00:00:00 EDT 2014
@article{osti_1268894,
title = {Materials Data on CsTaPS6 by Materials Project},
author = {The Materials Project},
abstractNote = {CsTaPS6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to nine S+1.83- atoms. There are a spread of Cs–S bond distances ranging from 3.53–4.19 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight S+1.83- atoms. There are a spread of Cs–S bond distances ranging from 3.62–4.10 Å. In the third Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight S+1.83- atoms. There are a spread of Cs–S bond distances ranging from 3.45–3.89 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten S+1.83- atoms. There are a spread of Cs–S bond distances ranging from 3.51–4.15 Å. There are four inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to seven S+1.83- atoms to form distorted TaS7 pentagonal bipyramids that share a cornercorner with one PS4 tetrahedra, an edgeedge with one PS4 tetrahedra, and a faceface with one TaS7 pentagonal bipyramid. There are a spread of Ta–S bond distances ranging from 2.21–2.78 Å. In the second Ta5+ site, Ta5+ is bonded to seven S+1.83- atoms to form distorted TaS7 pentagonal bipyramids that share edges with two PS4 tetrahedra and a faceface with one TaS7 pentagonal bipyramid. There are a spread of Ta–S bond distances ranging from 2.28–2.64 Å. In the third Ta5+ site, Ta5+ is bonded to seven S+1.83- atoms to form distorted TaS7 pentagonal bipyramids that share edges with two PS4 tetrahedra and a faceface with one TaS7 pentagonal bipyramid. There are a spread of Ta–S bond distances ranging from 2.27–2.71 Å. In the fourth Ta5+ site, Ta5+ is bonded to seven S+1.83- atoms to form distorted TaS7 pentagonal bipyramids that share a cornercorner with one PS4 tetrahedra, an edgeedge with one PS4 tetrahedra, and a faceface with one TaS7 pentagonal bipyramid. There are a spread of Ta–S bond distances ranging from 2.20–2.71 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four S+1.83- atoms to form PS4 tetrahedra that share edges with two TaS7 pentagonal bipyramids. There are a spread of P–S bond distances ranging from 2.04–2.07 Å. In the second P5+ site, P5+ is bonded to four S+1.83- atoms to form PS4 tetrahedra that share edges with two TaS7 pentagonal bipyramids. There are a spread of P–S bond distances ranging from 2.05–2.08 Å. In the third P5+ site, P5+ is bonded to four S+1.83- atoms to form PS4 tetrahedra that share a cornercorner with one TaS7 pentagonal bipyramid and an edgeedge with one TaS7 pentagonal bipyramid. There are a spread of P–S bond distances ranging from 1.98–2.10 Å. In the fourth P5+ site, P5+ is bonded to four S+1.83- atoms to form PS4 tetrahedra that share a cornercorner with one TaS7 pentagonal bipyramid and an edgeedge with one TaS7 pentagonal bipyramid. There are a spread of P–S bond distances ranging from 1.97–2.12 Å. There are twenty-four inequivalent S+1.83- sites. In the first S+1.83- site, S+1.83- is bonded in a 2-coordinate geometry to one Cs1+, one Ta5+, and one P5+ atom. In the second S+1.83- site, S+1.83- is bonded in a 2-coordinate geometry to two Ta5+ and one S+1.83- atom. The S–S bond length is 2.05 Å. In the third S+1.83- site, S+1.83- is bonded in a 2-coordinate geometry to one Cs1+, two Ta5+, and one S+1.83- atom. In the fourth S+1.83- site, S+1.83- is bonded in a 2-coordinate geometry to one Cs1+, two Ta5+, and one S+1.83- atom. The S–S bond length is 2.05 Å. In the fifth S+1.83- site, S+1.83- is bonded in a distorted water-like geometry to one Cs1+ and one P5+ atom. In the sixth S+1.83- site, S+1.83- is bonded in a distorted L-shaped geometry to two Cs1+, one Ta5+, and one P5+ atom. In the seventh S+1.83- site, S+1.83- is bonded in an L-shaped geometry to one Cs1+, one Ta5+, and one P5+ atom. In the eighth S+1.83- site, S+1.83- is bonded in a distorted L-shaped geometry to two Cs1+, one Ta5+, and one P5+ atom. In the ninth S+1.83- site, S+1.83- is bonded in an L-shaped geometry to one Ta5+ and one P5+ atom. In the tenth S+1.83- site, S+1.83- is bonded in a distorted L-shaped geometry to two Cs1+, one Ta5+, and one P5+ atom. In the eleventh S+1.83- site, S+1.83- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Ta5+, and one P5+ atom. In the twelfth S+1.83- site, S+1.83- is bonded in a 2-coordinate geometry to one Cs1+, one Ta5+, and one P5+ atom. In the thirteenth S+1.83- site, S+1.83- is bonded in a 1-coordinate geometry to two Cs1+ and two Ta5+ atoms. In the fourteenth S+1.83- site, S+1.83- is bonded in a 2-coordinate geometry to one Cs1+, one Ta5+, and one P5+ atom. In the fifteenth S+1.83- site, S+1.83- is bonded in a 2-coordinate geometry to two Cs1+, one Ta5+, and one P5+ atom. In the sixteenth S+1.83- site, S+1.83- is bonded in a bent 120 degrees geometry to one Cs1+, one Ta5+, and one P5+ atom. In the seventeenth S+1.83- site, S+1.83- is bonded in a distorted single-bond geometry to three Cs1+ and one P5+ atom. In the eighteenth S+1.83- site, S+1.83- is bonded in a distorted L-shaped geometry to two equivalent Cs1+, one Ta5+, and one P5+ atom. In the nineteenth S+1.83- site, S+1.83- is bonded in a distorted single-bond geometry to two Cs1+ and one Ta5+ atom. In the twentieth S+1.83- site, S+1.83- is bonded in a distorted L-shaped geometry to two Cs1+, one Ta5+, and one P5+ atom. In the twenty-first S+1.83- site, S+1.83- is bonded in a 2-coordinate geometry to one Cs1+, two Ta5+, and one S+1.83- atom. In the twenty-second S+1.83- site, S+1.83- is bonded in a single-bond geometry to two equivalent Cs1+ and one Ta5+ atom. In the twenty-third S+1.83- site, S+1.83- is bonded in a 2-coordinate geometry to one Cs1+ and two Ta5+ atoms. In the twenty-fourth S+1.83- site, S+1.83- is bonded in a 2-coordinate geometry to two Cs1+, one Ta5+, and one P5+ atom.},
doi = {10.17188/1268894},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2014},
month = {6}
}