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Title: Materials Data on KTaPS6 by Materials Project

Abstract

KTaPS6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S+1.83- atoms. There are a spread of K–S bond distances ranging from 3.21–3.76 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight S+1.83- atoms. There are a spread of K–S bond distances ranging from 3.26–3.84 Å. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to eight S+1.83- atoms. There are a spread of K–S bond distances ranging from 3.23–3.76 Å. In the fourth K1+ site, K1+ is bonded in a 6-coordinate geometry to eight S+1.83- atoms. There are a spread of K–S bond distances ranging from 3.37–4.00 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 2.21–2.77 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 2.28–2.67 Å. In the third 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 2.20–2.67 Å. In the fourth 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 2.28–2.68 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 2.04–2.08 Å. In the second 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 1.98–2.11 Å. In the third 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 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 1.98–2.10 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 K1+, one Ta5+, and one P5+ atom. In the second S+1.83- site, S+1.83- is bonded in a distorted single-bond geometry to one K1+ and one Ta5+ atom. In the third S+1.83- site, S+1.83- is bonded in a distorted L-shaped geometry to one K1+, one Ta5+, and one P5+ atom. In the fourth S+1.83- site, S+1.83- is bonded in a 2-coordinate geometry to one K1+, one Ta5+, and one P5+ atom. In the fifth S+1.83- site, S+1.83- is bonded in a 2-coordinate geometry to two K1+ and one P5+ atom. In the sixth S+1.83- site, S+1.83- is bonded in an L-shaped geometry to one Ta5+ and one P5+ atom. In the seventh 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 eighth S+1.83- site, S+1.83- is bonded in a 2-coordinate geometry to two equivalent K1+, one Ta5+, and one P5+ atom. In the ninth S+1.83- site, S+1.83- is bonded in a 4-coordinate geometry to two K1+, one Ta5+, and one P5+ atom. In the tenth S+1.83- site, S+1.83- is bonded in a 2-coordinate geometry to one K1+, two Ta5+, and one S+1.83- atom. In the eleventh S+1.83- site, S+1.83- is bonded in a distorted L-shaped geometry to one K1+, one Ta5+, and one P5+ atom. In the twelfth S+1.83- site, S+1.83- is bonded in a 3-coordinate geometry to two K1+, one Ta5+, and one P5+ atom. In the thirteenth S+1.83- site, S+1.83- is bonded in an L-shaped geometry to one Ta5+ and one P5+ atom. In the fourteenth 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 fifteenth S+1.83- site, S+1.83- is bonded in a 2-coordinate geometry to one K1+ and two Ta5+ atoms. In the sixteenth S+1.83- site, S+1.83- is bonded in a distorted L-shaped geometry to two K1+, one Ta5+, and one P5+ atom. In the seventeenth S+1.83- site, S+1.83- is bonded in a 4-coordinate geometry to two equivalent K1+, one Ta5+, and one P5+ atom. In the eighteenth S+1.83- site, S+1.83- is bonded in a 1-coordinate geometry to three K1+ and one P5+ atom. In the nineteenth S+1.83- site, S+1.83- is bonded in a 2-coordinate geometry to one K1+, two Ta5+, and one S+1.83- atom. In the twentieth S+1.83- site, S+1.83- is bonded in a distorted single-bond geometry to two K1+ and one Ta5+ atom. In the twenty-first S+1.83- site, S+1.83- is bonded in a 2-coordinate geometry to one K1+, one Ta5+, and one P5+ atom. In the twenty-second S+1.83- site, S+1.83- is bonded in a 4-coordinate geometry to two K1+, one Ta5+, and one P5+ atom. In the twenty-third S+1.83- site, S+1.83- is bonded in a 2-coordinate geometry to two K1+ and two Ta5+ atoms. In the twenty-fourth S+1.83- site, S+1.83- is bonded in a distorted L-shaped geometry to one K1+, one Ta5+, and one P5+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-683955
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; KTaPS6; K-P-S-Ta
OSTI Identifier:
1283816
DOI:
https://doi.org/10.17188/1283816

Citation Formats

The Materials Project. Materials Data on KTaPS6 by Materials Project. United States: N. p., 2015. Web. doi:10.17188/1283816.
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The Materials Project. Materials Data on KTaPS6 by Materials Project. United States. doi:https://doi.org/10.17188/1283816
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The Materials Project. 2015. "Materials Data on KTaPS6 by Materials Project". United States. doi:https://doi.org/10.17188/1283816. https://www.osti.gov/servlets/purl/1283816. Pub date:Mon Jan 05 00:00:00 EST 2015
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@article{osti_1283816,
title = {Materials Data on KTaPS6 by Materials Project},
author = {The Materials Project},
abstractNote = {KTaPS6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S+1.83- atoms. There are a spread of K–S bond distances ranging from 3.21–3.76 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight S+1.83- atoms. There are a spread of K–S bond distances ranging from 3.26–3.84 Å. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to eight S+1.83- atoms. There are a spread of K–S bond distances ranging from 3.23–3.76 Å. In the fourth K1+ site, K1+ is bonded in a 6-coordinate geometry to eight S+1.83- atoms. There are a spread of K–S bond distances ranging from 3.37–4.00 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 2.21–2.77 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 2.28–2.67 Å. In the third 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 2.20–2.67 Å. In the fourth 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 2.28–2.68 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 2.04–2.08 Å. In the second 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 1.98–2.11 Å. In the third 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 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 1.98–2.10 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 K1+, one Ta5+, and one P5+ atom. In the second S+1.83- site, S+1.83- is bonded in a distorted single-bond geometry to one K1+ and one Ta5+ atom. In the third S+1.83- site, S+1.83- is bonded in a distorted L-shaped geometry to one K1+, one Ta5+, and one P5+ atom. In the fourth S+1.83- site, S+1.83- is bonded in a 2-coordinate geometry to one K1+, one Ta5+, and one P5+ atom. In the fifth S+1.83- site, S+1.83- is bonded in a 2-coordinate geometry to two K1+ and one P5+ atom. In the sixth S+1.83- site, S+1.83- is bonded in an L-shaped geometry to one Ta5+ and one P5+ atom. In the seventh 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 eighth S+1.83- site, S+1.83- is bonded in a 2-coordinate geometry to two equivalent K1+, one Ta5+, and one P5+ atom. In the ninth S+1.83- site, S+1.83- is bonded in a 4-coordinate geometry to two K1+, one Ta5+, and one P5+ atom. In the tenth S+1.83- site, S+1.83- is bonded in a 2-coordinate geometry to one K1+, two Ta5+, and one S+1.83- atom. In the eleventh S+1.83- site, S+1.83- is bonded in a distorted L-shaped geometry to one K1+, one Ta5+, and one P5+ atom. In the twelfth S+1.83- site, S+1.83- is bonded in a 3-coordinate geometry to two K1+, one Ta5+, and one P5+ atom. In the thirteenth S+1.83- site, S+1.83- is bonded in an L-shaped geometry to one Ta5+ and one P5+ atom. In the fourteenth 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 fifteenth S+1.83- site, S+1.83- is bonded in a 2-coordinate geometry to one K1+ and two Ta5+ atoms. In the sixteenth S+1.83- site, S+1.83- is bonded in a distorted L-shaped geometry to two K1+, one Ta5+, and one P5+ atom. In the seventeenth S+1.83- site, S+1.83- is bonded in a 4-coordinate geometry to two equivalent K1+, one Ta5+, and one P5+ atom. In the eighteenth S+1.83- site, S+1.83- is bonded in a 1-coordinate geometry to three K1+ and one P5+ atom. In the nineteenth S+1.83- site, S+1.83- is bonded in a 2-coordinate geometry to one K1+, two Ta5+, and one S+1.83- atom. In the twentieth S+1.83- site, S+1.83- is bonded in a distorted single-bond geometry to two K1+ and one Ta5+ atom. In the twenty-first S+1.83- site, S+1.83- is bonded in a 2-coordinate geometry to one K1+, one Ta5+, and one P5+ atom. In the twenty-second S+1.83- site, S+1.83- is bonded in a 4-coordinate geometry to two K1+, one Ta5+, and one P5+ atom. In the twenty-third S+1.83- site, S+1.83- is bonded in a 2-coordinate geometry to two K1+ and two Ta5+ atoms. In the twenty-fourth S+1.83- site, S+1.83- is bonded in a distorted L-shaped geometry to one K1+, one Ta5+, and one P5+ atom.},
doi = {10.17188/1283816},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Mon Jan 05 00:00:00 EST 2015},
month = {Mon Jan 05 00:00:00 EST 2015}
}
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DOI: https://doi.org/10.17188/1283816
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