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Title: Materials Data on CsNb4Ag(PS10)2 by Materials Project

Abstract

CsNb4Ag(PS10)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to nine S+1.60- atoms. There are a spread of Cs–S bond distances ranging from 3.81–4.22 Å. There are four inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to eight S+1.60- atoms to form distorted NbS8 hexagonal bipyramids that share an edgeedge with one PS4 tetrahedra and faces with two equivalent NbS8 hexagonal bipyramids. There are a spread of Nb–S bond distances ranging from 2.52–2.63 Å. In the second Nb5+ site, Nb5+ is bonded to eight S+1.60- atoms to form distorted NbS8 hexagonal bipyramids that share an edgeedge with one PS4 tetrahedra and faces with two equivalent NbS8 hexagonal bipyramids. There are a spread of Nb–S bond distances ranging from 2.52–2.63 Å. In the third Nb5+ site, Nb5+ is bonded to eight S+1.60- atoms to form distorted NbS8 hexagonal bipyramids that share an edgeedge with one PS4 tetrahedra and faces with two equivalent NbS8 hexagonal bipyramids. There are a spread of Nb–S bond distances ranging from 2.52–2.65 Å. In the fourth Nb5+ site, Nb5+ is bonded to eight S+1.60- atoms to form distorted NbS8 hexagonal bipyramids that share anmore » edgeedge with one PS4 tetrahedra and faces with two equivalent NbS8 hexagonal bipyramids. There are a spread of Nb–S bond distances ranging from 2.53–2.65 Å. Ag1+ is bonded in a distorted linear geometry to two S+1.60- atoms. Both Ag–S bond lengths are 2.44 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four S+1.60- atoms to form PS4 tetrahedra that share edges with two NbS8 hexagonal bipyramids. There are a spread of P–S bond distances ranging from 2.01–2.09 Å. In the second P5+ site, P5+ is bonded to four S+1.60- atoms to form PS4 tetrahedra that share edges with two NbS8 hexagonal bipyramids. There are a spread of P–S bond distances ranging from 2.02–2.09 Å. There are twenty inequivalent S+1.60- sites. In the first S+1.60- site, S+1.60- is bonded in a water-like geometry to one Ag1+ and one P5+ atom. In the second S+1.60- site, S+1.60- is bonded in a 2-coordinate geometry to one Cs1+, one Ag1+, and one P5+ atom. In the third S+1.60- site, S+1.60- is bonded in a 2-coordinate geometry to two Nb5+ and one S+1.60- atom. The S–S bond length is 2.03 Å. In the fourth S+1.60- site, S+1.60- is bonded in a 2-coordinate geometry to two Nb5+ and one S+1.60- atom. The S–S bond length is 2.03 Å. In the fifth S+1.60- site, S+1.60- is bonded in a 3-coordinate geometry to two Nb5+ and one S+1.60- atom. The S–S bond length is 2.05 Å. In the sixth S+1.60- site, S+1.60- is bonded in a 2-coordinate geometry to two Nb5+ and one S+1.60- atom. The S–S bond length is 2.05 Å. In the seventh S+1.60- site, S+1.60- is bonded in a 4-coordinate geometry to one Cs1+, two Nb5+, and one S+1.60- atom. The S–S bond length is 2.03 Å. In the eighth S+1.60- site, S+1.60- is bonded in a 4-coordinate geometry to one Cs1+, two Nb5+, and one S+1.60- atom. The S–S bond length is 2.04 Å. In the ninth S+1.60- site, S+1.60- is bonded in a 3-coordinate geometry to two Nb5+ and one S+1.60- atom. In the tenth S+1.60- site, S+1.60- is bonded in a 3-coordinate geometry to two Nb5+ and one S+1.60- atom. In the eleventh S+1.60- site, S+1.60- is bonded in a 3-coordinate geometry to two Nb5+ and one P5+ atom. In the twelfth S+1.60- site, S+1.60- is bonded in a 3-coordinate geometry to two Nb5+ and one P5+ atom. In the thirteenth S+1.60- site, S+1.60- is bonded in a distorted L-shaped geometry to one Cs1+, one Nb5+, and one P5+ atom. In the fourteenth S+1.60- site, S+1.60- is bonded in a distorted L-shaped geometry to one Nb5+ and one P5+ atom. In the fifteenth S+1.60- site, S+1.60- is bonded in an L-shaped geometry to one Cs1+, one Nb5+, and one P5+ atom. In the sixteenth S+1.60- site, S+1.60- is bonded in a distorted L-shaped geometry to one Cs1+, one Nb5+, and one P5+ atom. In the seventeenth S+1.60- site, S+1.60- is bonded in a 2-coordinate geometry to one Cs1+, two Nb5+, and one S+1.60- atom. In the eighteenth S+1.60- site, S+1.60- is bonded in a 3-coordinate geometry to two Nb5+ and one S+1.60- atom. In the nineteenth S+1.60- site, S+1.60- is bonded in a 4-coordinate geometry to one Cs1+, two Nb5+, and one S+1.60- atom. In the twentieth S+1.60- site, S+1.60- is bonded in a 4-coordinate geometry to one Cs1+, two Nb5+, and one S+1.60- atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1226881
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; CsNb4Ag(PS10)2; Ag-Cs-Nb-P-S
OSTI Identifier:
1743697
DOI:
https://doi.org/10.17188/1743697

Citation Formats

The Materials Project. Materials Data on CsNb4Ag(PS10)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1743697.
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The Materials Project. Materials Data on CsNb4Ag(PS10)2 by Materials Project. United States. doi:https://doi.org/10.17188/1743697
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The Materials Project. 2020. "Materials Data on CsNb4Ag(PS10)2 by Materials Project". United States. doi:https://doi.org/10.17188/1743697. https://www.osti.gov/servlets/purl/1743697. Pub date:Sat May 02 00:00:00 EDT 2020
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@article{osti_1743697,
title = {Materials Data on CsNb4Ag(PS10)2 by Materials Project},
author = {The Materials Project},
abstractNote = {CsNb4Ag(PS10)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to nine S+1.60- atoms. There are a spread of Cs–S bond distances ranging from 3.81–4.22 Å. There are four inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to eight S+1.60- atoms to form distorted NbS8 hexagonal bipyramids that share an edgeedge with one PS4 tetrahedra and faces with two equivalent NbS8 hexagonal bipyramids. There are a spread of Nb–S bond distances ranging from 2.52–2.63 Å. In the second Nb5+ site, Nb5+ is bonded to eight S+1.60- atoms to form distorted NbS8 hexagonal bipyramids that share an edgeedge with one PS4 tetrahedra and faces with two equivalent NbS8 hexagonal bipyramids. There are a spread of Nb–S bond distances ranging from 2.52–2.63 Å. In the third Nb5+ site, Nb5+ is bonded to eight S+1.60- atoms to form distorted NbS8 hexagonal bipyramids that share an edgeedge with one PS4 tetrahedra and faces with two equivalent NbS8 hexagonal bipyramids. There are a spread of Nb–S bond distances ranging from 2.52–2.65 Å. In the fourth Nb5+ site, Nb5+ is bonded to eight S+1.60- atoms to form distorted NbS8 hexagonal bipyramids that share an edgeedge with one PS4 tetrahedra and faces with two equivalent NbS8 hexagonal bipyramids. There are a spread of Nb–S bond distances ranging from 2.53–2.65 Å. Ag1+ is bonded in a distorted linear geometry to two S+1.60- atoms. Both Ag–S bond lengths are 2.44 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four S+1.60- atoms to form PS4 tetrahedra that share edges with two NbS8 hexagonal bipyramids. There are a spread of P–S bond distances ranging from 2.01–2.09 Å. In the second P5+ site, P5+ is bonded to four S+1.60- atoms to form PS4 tetrahedra that share edges with two NbS8 hexagonal bipyramids. There are a spread of P–S bond distances ranging from 2.02–2.09 Å. There are twenty inequivalent S+1.60- sites. In the first S+1.60- site, S+1.60- is bonded in a water-like geometry to one Ag1+ and one P5+ atom. In the second S+1.60- site, S+1.60- is bonded in a 2-coordinate geometry to one Cs1+, one Ag1+, and one P5+ atom. In the third S+1.60- site, S+1.60- is bonded in a 2-coordinate geometry to two Nb5+ and one S+1.60- atom. The S–S bond length is 2.03 Å. In the fourth S+1.60- site, S+1.60- is bonded in a 2-coordinate geometry to two Nb5+ and one S+1.60- atom. The S–S bond length is 2.03 Å. In the fifth S+1.60- site, S+1.60- is bonded in a 3-coordinate geometry to two Nb5+ and one S+1.60- atom. The S–S bond length is 2.05 Å. In the sixth S+1.60- site, S+1.60- is bonded in a 2-coordinate geometry to two Nb5+ and one S+1.60- atom. The S–S bond length is 2.05 Å. In the seventh S+1.60- site, S+1.60- is bonded in a 4-coordinate geometry to one Cs1+, two Nb5+, and one S+1.60- atom. The S–S bond length is 2.03 Å. In the eighth S+1.60- site, S+1.60- is bonded in a 4-coordinate geometry to one Cs1+, two Nb5+, and one S+1.60- atom. The S–S bond length is 2.04 Å. In the ninth S+1.60- site, S+1.60- is bonded in a 3-coordinate geometry to two Nb5+ and one S+1.60- atom. In the tenth S+1.60- site, S+1.60- is bonded in a 3-coordinate geometry to two Nb5+ and one S+1.60- atom. In the eleventh S+1.60- site, S+1.60- is bonded in a 3-coordinate geometry to two Nb5+ and one P5+ atom. In the twelfth S+1.60- site, S+1.60- is bonded in a 3-coordinate geometry to two Nb5+ and one P5+ atom. In the thirteenth S+1.60- site, S+1.60- is bonded in a distorted L-shaped geometry to one Cs1+, one Nb5+, and one P5+ atom. In the fourteenth S+1.60- site, S+1.60- is bonded in a distorted L-shaped geometry to one Nb5+ and one P5+ atom. In the fifteenth S+1.60- site, S+1.60- is bonded in an L-shaped geometry to one Cs1+, one Nb5+, and one P5+ atom. In the sixteenth S+1.60- site, S+1.60- is bonded in a distorted L-shaped geometry to one Cs1+, one Nb5+, and one P5+ atom. In the seventeenth S+1.60- site, S+1.60- is bonded in a 2-coordinate geometry to one Cs1+, two Nb5+, and one S+1.60- atom. In the eighteenth S+1.60- site, S+1.60- is bonded in a 3-coordinate geometry to two Nb5+ and one S+1.60- atom. In the nineteenth S+1.60- site, S+1.60- is bonded in a 4-coordinate geometry to one Cs1+, two Nb5+, and one S+1.60- atom. In the twentieth S+1.60- site, S+1.60- is bonded in a 4-coordinate geometry to one Cs1+, two Nb5+, and one S+1.60- atom.},
doi = {10.17188/1743697},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}
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DOI: https://doi.org/10.17188/1743697
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