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Title: Materials Data on BaAgSbS3 by Materials Project

Abstract

BaAgSbS3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded to seven S2- atoms to form a mixture of distorted edge and corner-sharing BaS7 pentagonal bipyramids. There are a spread of Ba–S bond distances ranging from 3.23–3.41 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a distorted see-saw-like geometry to four S2- atoms. There are two shorter (2.50 Å) and two longer (2.77 Å) Ag–S bond lengths. In the second Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are two shorter (2.44 Å) and two longer (3.17 Å) Ag–S bond lengths. Sb3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.45–2.51 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one Ag1+, and one Sb3+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, two Ag1+, and one Sb3+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three equivalentmore » Ba2+, one Ag1+, and one Sb3+ atom.« less

Publication Date:
Other Number(s):
mp-1190401
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; BaAgSbS3; Ag-Ba-S-Sb
OSTI Identifier:
1685098
DOI:
https://doi.org/10.17188/1685098

Citation Formats

The Materials Project. Materials Data on BaAgSbS3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1685098.
The Materials Project. Materials Data on BaAgSbS3 by Materials Project. United States. doi:https://doi.org/10.17188/1685098
The Materials Project. 2020. "Materials Data on BaAgSbS3 by Materials Project". United States. doi:https://doi.org/10.17188/1685098. https://www.osti.gov/servlets/purl/1685098. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1685098,
title = {Materials Data on BaAgSbS3 by Materials Project},
author = {The Materials Project},
abstractNote = {BaAgSbS3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded to seven S2- atoms to form a mixture of distorted edge and corner-sharing BaS7 pentagonal bipyramids. There are a spread of Ba–S bond distances ranging from 3.23–3.41 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a distorted see-saw-like geometry to four S2- atoms. There are two shorter (2.50 Å) and two longer (2.77 Å) Ag–S bond lengths. In the second Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are two shorter (2.44 Å) and two longer (3.17 Å) Ag–S bond lengths. Sb3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.45–2.51 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one Ag1+, and one Sb3+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, two Ag1+, and one Sb3+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Ba2+, one Ag1+, and one Sb3+ atom.},
doi = {10.17188/1685098},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}