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Title: Materials Data on BaAgSbS3O by Materials Project

Abstract

BaAgSbS3O crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.24–3.67 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to five S2- and four O2- atoms. There are a spread of Ba–S bond distances ranging from 3.33–3.50 Å. There are a spread of Ba–O bond distances ranging from 2.62–2.68 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to four S2- atoms to form corner-sharing AgS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.51–2.66 Å. In the second Ag1+ site, Ag1+ is bonded to four S2- atoms to form corner-sharing AgS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.51–2.63 Å. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.45–2.53 Å. In the second Sb5+ site, Sb5+ is bonded in a distorted trigonal non-coplanarmore » geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.44–2.49 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Ba2+, one Ag1+, and one Sb5+ atom. In the second S2- site, S2- is bonded to two Ba2+, one Ag1+, one Sb5+, and one O2- atom to form a mixture of distorted edge and corner-sharing SBa2AgSbO square pyramids. The S–O bond length is 3.25 Å. In the third S2- site, S2- is bonded to three Ba2+, one Ag1+, and one Sb5+ atom to form a mixture of distorted edge and corner-sharing SBa3AgSb square pyramids. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ba2+, one Ag1+, and one Sb5+ atom. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to two Ba2+, two Ag1+, one Sb5+, and one O2- atom. The S–O bond length is 3.09 Å. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to two Ba2+, two Ag1+, and one Sb5+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+, one S2-, and one O2- atom. The O–O bond length is 1.36 Å. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one S2-, and one O2- atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1195220
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; BaAgSbS3O; Ag-Ba-O-S-Sb
OSTI Identifier:
1654882
DOI:
https://doi.org/10.17188/1654882

Citation Formats

The Materials Project. Materials Data on BaAgSbS3O by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1654882.
The Materials Project. Materials Data on BaAgSbS3O by Materials Project. United States. doi:https://doi.org/10.17188/1654882
The Materials Project. 2020. "Materials Data on BaAgSbS3O by Materials Project". United States. doi:https://doi.org/10.17188/1654882. https://www.osti.gov/servlets/purl/1654882. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1654882,
title = {Materials Data on BaAgSbS3O by Materials Project},
author = {The Materials Project},
abstractNote = {BaAgSbS3O crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.24–3.67 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to five S2- and four O2- atoms. There are a spread of Ba–S bond distances ranging from 3.33–3.50 Å. There are a spread of Ba–O bond distances ranging from 2.62–2.68 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to four S2- atoms to form corner-sharing AgS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.51–2.66 Å. In the second Ag1+ site, Ag1+ is bonded to four S2- atoms to form corner-sharing AgS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.51–2.63 Å. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.45–2.53 Å. In the second Sb5+ site, Sb5+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.44–2.49 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Ba2+, one Ag1+, and one Sb5+ atom. In the second S2- site, S2- is bonded to two Ba2+, one Ag1+, one Sb5+, and one O2- atom to form a mixture of distorted edge and corner-sharing SBa2AgSbO square pyramids. The S–O bond length is 3.25 Å. In the third S2- site, S2- is bonded to three Ba2+, one Ag1+, and one Sb5+ atom to form a mixture of distorted edge and corner-sharing SBa3AgSb square pyramids. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ba2+, one Ag1+, and one Sb5+ atom. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to two Ba2+, two Ag1+, one Sb5+, and one O2- atom. The S–O bond length is 3.09 Å. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to two Ba2+, two Ag1+, and one Sb5+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+, one S2-, and one O2- atom. The O–O bond length is 1.36 Å. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one S2-, and one O2- atom.},
doi = {10.17188/1654882},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}