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Title: Materials Data on NbAg7S6 by Materials Project

Abstract

Ag7NbS6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Nb5+ is bonded to four S2- atoms to form NbS4 tetrahedra that share corners with two equivalent AgS4 tetrahedra and an edgeedge with one AgS4 tetrahedra. There are a spread of Nb–S bond distances ranging from 2.27–2.37 Å. There are seven inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.52–2.66 Å. In the second Ag1+ site, Ag1+ is bonded to four S2- atoms to form distorted AgS4 tetrahedra that share corners with three equivalent AgS4 tetrahedra and an edgeedge with one NbS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.56–2.83 Å. In the third Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.49–2.62 Å. In the fourth Ag1+ site, Ag1+ is bonded to four S2- atoms to form distorted AgS4 tetrahedra that share corners with two equivalent NbS4 tetrahedra and corners with three equivalent AgS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.62–2.68 Å.more » In the fifth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.52–2.71 Å. In the sixth Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.49–3.14 Å. In the seventh Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.51–2.77 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to six Ag1+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five Ag1+ atoms. In the third S2- site, S2- is bonded in a 1-coordinate geometry to one Nb5+ and four Ag1+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to one Nb5+ and three Ag1+ atoms. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to one Nb5+ and two Ag1+ atoms. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to one Nb5+ and four Ag1+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-676348
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; NbAg7S6; Ag-Nb-S
OSTI Identifier:
1283024
DOI:
https://doi.org/10.17188/1283024

Citation Formats

The Materials Project. Materials Data on NbAg7S6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1283024.
The Materials Project. Materials Data on NbAg7S6 by Materials Project. United States. doi:https://doi.org/10.17188/1283024
The Materials Project. 2020. "Materials Data on NbAg7S6 by Materials Project". United States. doi:https://doi.org/10.17188/1283024. https://www.osti.gov/servlets/purl/1283024. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1283024,
title = {Materials Data on NbAg7S6 by Materials Project},
author = {The Materials Project},
abstractNote = {Ag7NbS6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Nb5+ is bonded to four S2- atoms to form NbS4 tetrahedra that share corners with two equivalent AgS4 tetrahedra and an edgeedge with one AgS4 tetrahedra. There are a spread of Nb–S bond distances ranging from 2.27–2.37 Å. There are seven inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.52–2.66 Å. In the second Ag1+ site, Ag1+ is bonded to four S2- atoms to form distorted AgS4 tetrahedra that share corners with three equivalent AgS4 tetrahedra and an edgeedge with one NbS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.56–2.83 Å. In the third Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.49–2.62 Å. In the fourth Ag1+ site, Ag1+ is bonded to four S2- atoms to form distorted AgS4 tetrahedra that share corners with two equivalent NbS4 tetrahedra and corners with three equivalent AgS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.62–2.68 Å. In the fifth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.52–2.71 Å. In the sixth Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.49–3.14 Å. In the seventh Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.51–2.77 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to six Ag1+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five Ag1+ atoms. In the third S2- site, S2- is bonded in a 1-coordinate geometry to one Nb5+ and four Ag1+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to one Nb5+ and three Ag1+ atoms. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to one Nb5+ and two Ag1+ atoms. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to one Nb5+ and four Ag1+ atoms.},
doi = {10.17188/1283024},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}