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Title: Materials Data on Cs2NbAgS4 by Materials Project

Abstract

Cs2NbAgS4 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Cs1+ is bonded to eight equivalent S2- atoms to form distorted CsS8 hexagonal bipyramids that share corners with four equivalent CsS8 hexagonal bipyramids, corners with two equivalent NbS4 tetrahedra, corners with four equivalent AgS4 tetrahedra, edges with six equivalent CsS8 hexagonal bipyramids, edges with two equivalent AgS4 tetrahedra, edges with three equivalent NbS4 tetrahedra, and faces with two equivalent CsS8 hexagonal bipyramids. There are a spread of Cs–S bond distances ranging from 3.62–3.95 Å. Nb5+ is bonded to four equivalent S2- atoms to form NbS4 tetrahedra that share corners with four equivalent CsS8 hexagonal bipyramids, edges with six equivalent CsS8 hexagonal bipyramids, and edges with two equivalent AgS4 tetrahedra. All Nb–S bond lengths are 2.31 Å. Ag1+ is bonded to four equivalent S2- atoms to form AgS4 tetrahedra that share corners with eight equivalent CsS8 hexagonal bipyramids, edges with four equivalent CsS8 hexagonal bipyramids, and edges with two equivalent NbS4 tetrahedra. All Ag–S bond lengths are 2.57 Å. S2- is bonded in a 6-coordinate geometry to four equivalent Cs1+, one Nb5+, and one Ag1+ atom.

Authors:
Publication Date:
Other Number(s):
mp-623028
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; Cs2NbAgS4; Ag-Cs-Nb-S
OSTI Identifier:
1278170
DOI:
https://doi.org/10.17188/1278170

Citation Formats

The Materials Project. Materials Data on Cs2NbAgS4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1278170.
The Materials Project. Materials Data on Cs2NbAgS4 by Materials Project. United States. doi:https://doi.org/10.17188/1278170
The Materials Project. 2020. "Materials Data on Cs2NbAgS4 by Materials Project". United States. doi:https://doi.org/10.17188/1278170. https://www.osti.gov/servlets/purl/1278170. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1278170,
title = {Materials Data on Cs2NbAgS4 by Materials Project},
author = {The Materials Project},
abstractNote = {Cs2NbAgS4 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Cs1+ is bonded to eight equivalent S2- atoms to form distorted CsS8 hexagonal bipyramids that share corners with four equivalent CsS8 hexagonal bipyramids, corners with two equivalent NbS4 tetrahedra, corners with four equivalent AgS4 tetrahedra, edges with six equivalent CsS8 hexagonal bipyramids, edges with two equivalent AgS4 tetrahedra, edges with three equivalent NbS4 tetrahedra, and faces with two equivalent CsS8 hexagonal bipyramids. There are a spread of Cs–S bond distances ranging from 3.62–3.95 Å. Nb5+ is bonded to four equivalent S2- atoms to form NbS4 tetrahedra that share corners with four equivalent CsS8 hexagonal bipyramids, edges with six equivalent CsS8 hexagonal bipyramids, and edges with two equivalent AgS4 tetrahedra. All Nb–S bond lengths are 2.31 Å. Ag1+ is bonded to four equivalent S2- atoms to form AgS4 tetrahedra that share corners with eight equivalent CsS8 hexagonal bipyramids, edges with four equivalent CsS8 hexagonal bipyramids, and edges with two equivalent NbS4 tetrahedra. All Ag–S bond lengths are 2.57 Å. S2- is bonded in a 6-coordinate geometry to four equivalent Cs1+, one Nb5+, and one Ag1+ atom.},
doi = {10.17188/1278170},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}