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Title: Materials Data on CsNb2PS10 by Materials Project

Abstract

CsNb2PS10 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight S+1.60- atoms. There are a spread of Cs–S bond distances ranging from 3.64–3.96 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten S+1.60- atoms. There are a spread of Cs–S bond distances ranging from 3.59–4.15 Å. There are four inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to eight S+1.60- atoms to form 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 2.50–2.68 Å. In the second Nb5+ site, Nb5+ is bonded to eight S+1.60- atoms to form 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 2.50–2.68 Å. In the third Nb5+ site, Nb5+ is bonded to eight S+1.60- atoms to form NbS8 hexagonal bipyramids that share an edgeedge with one PS4 tetrahedra and faces with two equivalentmore » NbS8 hexagonal bipyramids. There are a spread of Nb–S bond distances ranging from 2.50–2.67 Å. In the fourth Nb5+ site, Nb5+ is bonded to eight S+1.60- atoms to form 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 2.49–2.67 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 1.99–2.11 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 1.99–2.11 Å. There are twenty inequivalent S+1.60- sites. In the first S+1.60- site, S+1.60- is bonded in a 3-coordinate geometry to two Nb5+ and one P5+ atom. In the second 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 2.04 Å. In the third S+1.60- site, S+1.60- is bonded in a 2-coordinate geometry to one Cs1+, one Nb5+, and one P5+ atom. In the fourth 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 fifth S+1.60- site, S+1.60- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one P5+ atom. 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. In the seventh S+1.60- site, S+1.60- is bonded in a 2-coordinate geometry to two Cs1+, one Nb5+, and one P5+ atom. 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 2.05 Å. In the ninth 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 tenth 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 2.05 Å. In the eleventh 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 2.06 Å. In the twelfth 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. The S–S bond length is 2.06 Å. In the thirteenth 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 fourteenth 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 fifteenth 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 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 4-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 2-coordinate geometry to one Cs1+, two Nb5+, and one S+1.60- atom. In the nineteenth S+1.60- site, S+1.60- is bonded in a 3-coordinate geometry to two Nb5+ and one P5+ atom. In the twentieth S+1.60- site, S+1.60- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one P5+ atom.« less

Authors:
Publication Date:
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)
Contributing Org.:
MIT; UC Berkeley; Duke; U Louvain
OSTI Identifier:
1280057
Report Number(s):
mp-641699
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Resource Type:
Data
Resource Relation:
Related Information: https://materialsproject.org/citing
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; crystal structure; CsNb2PS10; Cs-Nb-P-S

Citation Formats

The Materials Project. Materials Data on CsNb2PS10 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1280057.
The Materials Project. Materials Data on CsNb2PS10 by Materials Project. United States. https://doi.org/10.17188/1280057
The Materials Project. 2020. "Materials Data on CsNb2PS10 by Materials Project". United States. https://doi.org/10.17188/1280057. https://www.osti.gov/servlets/purl/1280057.
@article{osti_1280057,
title = {Materials Data on CsNb2PS10 by Materials Project},
author = {The Materials Project},
abstractNote = {CsNb2PS10 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight S+1.60- atoms. There are a spread of Cs–S bond distances ranging from 3.64–3.96 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten S+1.60- atoms. There are a spread of Cs–S bond distances ranging from 3.59–4.15 Å. There are four inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to eight S+1.60- atoms to form 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 2.50–2.68 Å. In the second Nb5+ site, Nb5+ is bonded to eight S+1.60- atoms to form 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 2.50–2.68 Å. In the third Nb5+ site, Nb5+ is bonded to eight S+1.60- atoms to form 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 2.50–2.67 Å. In the fourth Nb5+ site, Nb5+ is bonded to eight S+1.60- atoms to form 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 2.49–2.67 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 1.99–2.11 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 1.99–2.11 Å. There are twenty inequivalent S+1.60- sites. In the first S+1.60- site, S+1.60- is bonded in a 3-coordinate geometry to two Nb5+ and one P5+ atom. In the second 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 2.04 Å. In the third S+1.60- site, S+1.60- is bonded in a 2-coordinate geometry to one Cs1+, one Nb5+, and one P5+ atom. In the fourth 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 fifth S+1.60- site, S+1.60- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one P5+ atom. 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. In the seventh S+1.60- site, S+1.60- is bonded in a 2-coordinate geometry to two Cs1+, one Nb5+, and one P5+ atom. 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 2.05 Å. In the ninth 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 tenth 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 2.05 Å. In the eleventh 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 2.06 Å. In the twelfth 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. The S–S bond length is 2.06 Å. In the thirteenth 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 fourteenth 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 fifteenth 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 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 4-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 2-coordinate geometry to one Cs1+, two Nb5+, and one S+1.60- atom. In the nineteenth S+1.60- site, S+1.60- is bonded in a 3-coordinate geometry to two Nb5+ and one P5+ atom. In the twentieth S+1.60- site, S+1.60- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one P5+ atom.},
doi = {10.17188/1280057},
url = {https://www.osti.gov/biblio/1280057}, journal = {},
number = ,
volume = ,
place = {United States},
year = {Tue Jul 14 00:00:00 EDT 2020},
month = {Tue Jul 14 00:00:00 EDT 2020}
}