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Title: Materials Data on Nb2AgS4 by Materials Project

Abstract

Nb2AgS4 crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one Nb2AgS4 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Nb+3.50+ sites. In the first Nb+3.50+ site, Nb+3.50+ is bonded to six S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. There are three shorter (2.48 Å) and three longer (2.52 Å) Nb–S bond lengths. In the second Nb+3.50+ site, Nb+3.50+ is bonded to six S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. There are three shorter (2.48 Å) and three longer (2.51 Å) Nb–S bond lengths. Ag1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are one shorter (2.44 Å) and three longer (2.71 Å) Ag–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to three equivalent Nb+3.50+ and one Ag1+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Nb+3.50+ and three equivalent Ag1+ atoms. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Nb+3.50+ atoms. In the fourth S2- site, S2- is bonded in a distorted T-shapedmore » geometry to three equivalent Nb+3.50+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1220696
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; Nb2AgS4; Ag-Nb-S
OSTI Identifier:
1749053
DOI:
https://doi.org/10.17188/1749053

Citation Formats

The Materials Project. Materials Data on Nb2AgS4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1749053.
The Materials Project. Materials Data on Nb2AgS4 by Materials Project. United States. doi:https://doi.org/10.17188/1749053
The Materials Project. 2020. "Materials Data on Nb2AgS4 by Materials Project". United States. doi:https://doi.org/10.17188/1749053. https://www.osti.gov/servlets/purl/1749053. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1749053,
title = {Materials Data on Nb2AgS4 by Materials Project},
author = {The Materials Project},
abstractNote = {Nb2AgS4 crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one Nb2AgS4 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Nb+3.50+ sites. In the first Nb+3.50+ site, Nb+3.50+ is bonded to six S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. There are three shorter (2.48 Å) and three longer (2.52 Å) Nb–S bond lengths. In the second Nb+3.50+ site, Nb+3.50+ is bonded to six S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. There are three shorter (2.48 Å) and three longer (2.51 Å) Nb–S bond lengths. Ag1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are one shorter (2.44 Å) and three longer (2.71 Å) Ag–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to three equivalent Nb+3.50+ and one Ag1+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Nb+3.50+ and three equivalent Ag1+ atoms. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Nb+3.50+ atoms. In the fourth S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Nb+3.50+ atoms.},
doi = {10.17188/1749053},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}