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Title: Materials Data on RbNb4Ag(PS10)2 by Materials Project

Abstract

RbNb4Ag(PS10)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to nine S+1.60- atoms. There are a spread of Rb–S bond distances ranging from 3.55–3.96 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 NbS8 hexagonal bipyramids. There are a spread of Nb–S bond distances ranging from 2.52–2.62 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 NbS8 hexagonal bipyramids. There are a spread of Nb–S bond distances ranging from 2.52–2.64 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 NbS8 hexagonal bipyramids. There are a spread of Nb–S bond distances ranging from 2.52–2.64 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 onemore » PS4 tetrahedra and faces with two NbS8 hexagonal bipyramids. There are a spread of Nb–S bond distances ranging from 2.52–2.65 Å. Ag1+ is bonded in a distorted linear geometry to four S+1.60- atoms. There are a spread of Ag–S bond distances ranging from 2.45–3.36 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 2.01–2.10 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 3-coordinate geometry to two Nb5+ and one S+1.60- atom. The S–S bond length is 2.05 Å. In the second S+1.60- site, S+1.60- is bonded in a 2-coordinate geometry to one Rb1+, 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 two Nb5+, one Ag1+, and one S+1.60- atom. The S–S bond length is 2.04 Å. In the fourth S+1.60- site, S+1.60- is bonded in a 4-coordinate geometry to two Nb5+, one Ag1+, and one S+1.60- atom. The S–S bond length is 2.04 Å. In the fifth S+1.60- site, S+1.60- is bonded in a distorted L-shaped geometry to one Nb5+ and one P5+ atom. In the sixth S+1.60- site, S+1.60- is bonded in a distorted L-shaped geometry to one Nb5+ and one P5+ atom. In the seventh S+1.60- site, S+1.60- is bonded in a 4-coordinate geometry to one Rb1+, two Nb5+, and one S+1.60- atom. The S–S bond length is 2.04 Å. In the eighth S+1.60- site, S+1.60- is bonded in a 4-coordinate geometry to one Rb1+, 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 4-coordinate geometry to one Rb1+, two Nb5+, and one S+1.60- atom. In the tenth S+1.60- site, S+1.60- is bonded in a 4-coordinate geometry to one Rb1+, two Nb5+, and one S+1.60- atom. In the eleventh 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 twelfth 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 thirteenth S+1.60- site, S+1.60- is bonded in an L-shaped geometry to one Ag1+ and one P5+ atom. In the fourteenth S+1.60- site, S+1.60- is bonded in a 3-coordinate geometry to one Rb1+, one Ag1+, and one P5+ atom. In the fifteenth 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 sixteenth S+1.60- site, S+1.60- is bonded in a 4-coordinate geometry to one Rb1+, two Nb5+, and one S+1.60- atom. In the seventeenth S+1.60- site, S+1.60- is bonded in a 3-coordinate geometry to two Nb5+ and one P5+ atom. In the eighteenth S+1.60- site, S+1.60- is bonded in a 3-coordinate geometry to two Nb5+ and one P5+ atom. In the nineteenth S+1.60- site, S+1.60- is bonded in an L-shaped geometry to one Nb5+ and one P5+ atom. In the twentieth S+1.60- site, S+1.60- is bonded in a distorted L-shaped geometry to two equivalent Rb1+, one Nb5+, and one P5+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1219639
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; RbNb4Ag(PS10)2; Ag-Nb-P-Rb-S
OSTI Identifier:
1751845
DOI:
https://doi.org/10.17188/1751845

Citation Formats

The Materials Project. Materials Data on RbNb4Ag(PS10)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1751845.
The Materials Project. Materials Data on RbNb4Ag(PS10)2 by Materials Project. United States. doi:https://doi.org/10.17188/1751845
The Materials Project. 2020. "Materials Data on RbNb4Ag(PS10)2 by Materials Project". United States. doi:https://doi.org/10.17188/1751845. https://www.osti.gov/servlets/purl/1751845. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1751845,
title = {Materials Data on RbNb4Ag(PS10)2 by Materials Project},
author = {The Materials Project},
abstractNote = {RbNb4Ag(PS10)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to nine S+1.60- atoms. There are a spread of Rb–S bond distances ranging from 3.55–3.96 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 NbS8 hexagonal bipyramids. There are a spread of Nb–S bond distances ranging from 2.52–2.62 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 NbS8 hexagonal bipyramids. There are a spread of Nb–S bond distances ranging from 2.52–2.64 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 NbS8 hexagonal bipyramids. There are a spread of Nb–S bond distances ranging from 2.52–2.64 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 NbS8 hexagonal bipyramids. There are a spread of Nb–S bond distances ranging from 2.52–2.65 Å. Ag1+ is bonded in a distorted linear geometry to four S+1.60- atoms. There are a spread of Ag–S bond distances ranging from 2.45–3.36 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 2.01–2.10 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 3-coordinate geometry to two Nb5+ and one S+1.60- atom. The S–S bond length is 2.05 Å. In the second S+1.60- site, S+1.60- is bonded in a 2-coordinate geometry to one Rb1+, 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 two Nb5+, one Ag1+, and one S+1.60- atom. The S–S bond length is 2.04 Å. In the fourth S+1.60- site, S+1.60- is bonded in a 4-coordinate geometry to two Nb5+, one Ag1+, and one S+1.60- atom. The S–S bond length is 2.04 Å. In the fifth S+1.60- site, S+1.60- is bonded in a distorted L-shaped geometry to one Nb5+ and one P5+ atom. In the sixth S+1.60- site, S+1.60- is bonded in a distorted L-shaped geometry to one Nb5+ and one P5+ atom. In the seventh S+1.60- site, S+1.60- is bonded in a 4-coordinate geometry to one Rb1+, two Nb5+, and one S+1.60- atom. The S–S bond length is 2.04 Å. In the eighth S+1.60- site, S+1.60- is bonded in a 4-coordinate geometry to one Rb1+, 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 4-coordinate geometry to one Rb1+, two Nb5+, and one S+1.60- atom. In the tenth S+1.60- site, S+1.60- is bonded in a 4-coordinate geometry to one Rb1+, two Nb5+, and one S+1.60- atom. In the eleventh 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 twelfth 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 thirteenth S+1.60- site, S+1.60- is bonded in an L-shaped geometry to one Ag1+ and one P5+ atom. In the fourteenth S+1.60- site, S+1.60- is bonded in a 3-coordinate geometry to one Rb1+, one Ag1+, and one P5+ atom. In the fifteenth 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 sixteenth S+1.60- site, S+1.60- is bonded in a 4-coordinate geometry to one Rb1+, two Nb5+, and one S+1.60- atom. In the seventeenth S+1.60- site, S+1.60- is bonded in a 3-coordinate geometry to two Nb5+ and one P5+ atom. In the eighteenth S+1.60- site, S+1.60- is bonded in a 3-coordinate geometry to two Nb5+ and one P5+ atom. In the nineteenth S+1.60- site, S+1.60- is bonded in an L-shaped geometry to one Nb5+ and one P5+ atom. In the twentieth S+1.60- site, S+1.60- is bonded in a distorted L-shaped geometry to two equivalent Rb1+, one Nb5+, and one P5+ atom.},
doi = {10.17188/1751845},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}