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Title: Materials Data on RbSnS4 by Materials Project

Abstract

RbSnS4 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six S1- atoms. There are a spread of Rb–S bond distances ranging from 3.37–3.58 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine S1- atoms. There are a spread of Rb–S bond distances ranging from 3.46–3.87 Å. There are three inequivalent Sn3+ sites. In the first Sn3+ site, Sn3+ is bonded to five S1- atoms to form SnS5 trigonal bipyramids that share edges with two SnS6 octahedra and an edgeedge with one SnS5 trigonal bipyramid. There are a spread of Sn–S bond distances ranging from 2.43–2.86 Å. In the second Sn3+ site, Sn3+ is bonded to six S1- atoms to form SnS6 octahedra that share an edgeedge with one SnS6 octahedra and edges with two equivalent SnS5 trigonal bipyramids. There are a spread of Sn–S bond distances ranging from 2.58–2.65 Å. In the third Sn3+ site, Sn3+ is bonded to six S1- atoms to form SnS6 octahedra that share an edgeedge with one SnS6 octahedra and edges with two equivalent SnS5 trigonal bipyramids.more » There are a spread of Sn–S bond distances ranging from 2.61–2.64 Å. There are eight inequivalent S1- sites. In the first S1- site, S1- is bonded to two Rb1+, one Sn3+, and one S1- atom to form distorted corner-sharing SRb2SnS tetrahedra. The S–S bond length is 2.05 Å. In the second S1- site, S1- is bonded in a 3-coordinate geometry to two equivalent Rb1+, one Sn3+, and one S1- atom. The S–S bond length is 2.05 Å. In the third S1- site, S1- is bonded in a 3-coordinate geometry to two Rb1+ and two S1- atoms. The S–S bond length is 2.09 Å. In the fourth S1- site, S1- is bonded in a distorted water-like geometry to one Rb1+ and two S1- atoms. In the fifth S1- site, S1- is bonded in a 4-coordinate geometry to two Rb1+ and two Sn3+ atoms. In the sixth S1- site, S1- is bonded in a 4-coordinate geometry to two Rb1+ and two equivalent Sn3+ atoms. In the seventh S1- site, S1- is bonded in a 4-coordinate geometry to two Rb1+ and two Sn3+ atoms. In the eighth S1- site, S1- is bonded in a 5-coordinate geometry to two Rb1+ and three Sn3+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-557059
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; RbSnS4; Rb-S-Sn
OSTI Identifier:
1269680
DOI:
10.17188/1269680

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on RbSnS4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1269680.
Persson, Kristin, & Project, Materials. Materials Data on RbSnS4 by Materials Project. United States. doi:10.17188/1269680.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on RbSnS4 by Materials Project". United States. doi:10.17188/1269680. https://www.osti.gov/servlets/purl/1269680. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1269680,
title = {Materials Data on RbSnS4 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {RbSnS4 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six S1- atoms. There are a spread of Rb–S bond distances ranging from 3.37–3.58 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine S1- atoms. There are a spread of Rb–S bond distances ranging from 3.46–3.87 Å. There are three inequivalent Sn3+ sites. In the first Sn3+ site, Sn3+ is bonded to five S1- atoms to form SnS5 trigonal bipyramids that share edges with two SnS6 octahedra and an edgeedge with one SnS5 trigonal bipyramid. There are a spread of Sn–S bond distances ranging from 2.43–2.86 Å. In the second Sn3+ site, Sn3+ is bonded to six S1- atoms to form SnS6 octahedra that share an edgeedge with one SnS6 octahedra and edges with two equivalent SnS5 trigonal bipyramids. There are a spread of Sn–S bond distances ranging from 2.58–2.65 Å. In the third Sn3+ site, Sn3+ is bonded to six S1- atoms to form SnS6 octahedra that share an edgeedge with one SnS6 octahedra and edges with two equivalent SnS5 trigonal bipyramids. There are a spread of Sn–S bond distances ranging from 2.61–2.64 Å. There are eight inequivalent S1- sites. In the first S1- site, S1- is bonded to two Rb1+, one Sn3+, and one S1- atom to form distorted corner-sharing SRb2SnS tetrahedra. The S–S bond length is 2.05 Å. In the second S1- site, S1- is bonded in a 3-coordinate geometry to two equivalent Rb1+, one Sn3+, and one S1- atom. The S–S bond length is 2.05 Å. In the third S1- site, S1- is bonded in a 3-coordinate geometry to two Rb1+ and two S1- atoms. The S–S bond length is 2.09 Å. In the fourth S1- site, S1- is bonded in a distorted water-like geometry to one Rb1+ and two S1- atoms. In the fifth S1- site, S1- is bonded in a 4-coordinate geometry to two Rb1+ and two Sn3+ atoms. In the sixth S1- site, S1- is bonded in a 4-coordinate geometry to two Rb1+ and two equivalent Sn3+ atoms. In the seventh S1- site, S1- is bonded in a 4-coordinate geometry to two Rb1+ and two Sn3+ atoms. In the eighth S1- site, S1- is bonded in a 5-coordinate geometry to two Rb1+ and three Sn3+ atoms.},
doi = {10.17188/1269680},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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