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Title: Materials Data on CsAgSb4S7 by Materials Project

Abstract

CsAgSb4S7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to twelve S2- atoms. There are a spread of Cs–S bond distances ranging from 3.50–4.08 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Cs–S bond distances ranging from 3.78–3.92 Å. Ag1+ is bonded in a 4-coordinate geometry to five S2- atoms. There are a spread of Ag–S bond distances ranging from 2.52–3.35 Å. There are four inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.45–3.15 Å. In the second Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.46–2.95 Å. In the third Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.49–3.05 Å. In the fourth Sb3+ site, Sb3+ is bonded inmore » a distorted see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.45–2.96 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to one Cs1+, one Ag1+, and two Sb3+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to one Cs1+, one Ag1+, and three Sb3+ atoms. In the third S2- site, S2- is bonded in a 2-coordinate geometry to one Cs1+ and two Sb3+ atoms. In the fourth S2- site, S2- is bonded in a distorted T-shaped geometry to two equivalent Cs1+, two equivalent Ag1+, and one Sb3+ atom. In the fifth S2- site, S2- is bonded in a 2-coordinate geometry to two Cs1+ and two Sb3+ atoms. In the sixth S2- site, S2- is bonded in a 2-coordinate geometry to one Cs1+ and three Sb3+ atoms. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to one Cs1+, one Ag1+, and three Sb3+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-554408
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; CsAgSb4S7; Ag-Cs-S-Sb
OSTI Identifier:
1267889
DOI:
10.17188/1267889

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on CsAgSb4S7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1267889.
Persson, Kristin, & Project, Materials. Materials Data on CsAgSb4S7 by Materials Project. United States. doi:10.17188/1267889.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on CsAgSb4S7 by Materials Project". United States. doi:10.17188/1267889. https://www.osti.gov/servlets/purl/1267889. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1267889,
title = {Materials Data on CsAgSb4S7 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {CsAgSb4S7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to twelve S2- atoms. There are a spread of Cs–S bond distances ranging from 3.50–4.08 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Cs–S bond distances ranging from 3.78–3.92 Å. Ag1+ is bonded in a 4-coordinate geometry to five S2- atoms. There are a spread of Ag–S bond distances ranging from 2.52–3.35 Å. There are four inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.45–3.15 Å. In the second Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.46–2.95 Å. In the third Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.49–3.05 Å. In the fourth Sb3+ site, Sb3+ is bonded in a distorted see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.45–2.96 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to one Cs1+, one Ag1+, and two Sb3+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to one Cs1+, one Ag1+, and three Sb3+ atoms. In the third S2- site, S2- is bonded in a 2-coordinate geometry to one Cs1+ and two Sb3+ atoms. In the fourth S2- site, S2- is bonded in a distorted T-shaped geometry to two equivalent Cs1+, two equivalent Ag1+, and one Sb3+ atom. In the fifth S2- site, S2- is bonded in a 2-coordinate geometry to two Cs1+ and two Sb3+ atoms. In the sixth S2- site, S2- is bonded in a 2-coordinate geometry to one Cs1+ and three Sb3+ atoms. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to one Cs1+, one Ag1+, and three Sb3+ atoms.},
doi = {10.17188/1267889},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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