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Title: Materials Data on RbSnS4 by Materials Project

Abstract

RbSnS4 crystallizes in the monoclinic P2_1/c 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 3.36–3.58 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight S1- atoms. There are a spread of Rb–S bond distances ranging from 3.49–3.84 Å. There are two 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 equivalent SnS6 octahedra and an edgeedge with one SnS5 trigonal bipyramid. There are a spread of Sn–S bond distances ranging from 2.43–2.85 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 2.59–2.65 Å. There are eight inequivalent S1- sites. In the first S1- site, S1- is bonded in a distorted rectangular see-saw-like geometry to two Rb1+ and two Sn3+ atoms. In the second S1-more » site, S1- is bonded in a water-like geometry to two S1- atoms. There are one shorter (2.05 Å) and one longer (2.09 Å) S–S bond lengths. In the third S1- site, S1- is bonded in a 4-coordinate geometry to two Rb1+ and two S1- atoms. The S–S bond length is 2.05 Å. In the fourth S1- site, S1- is bonded in a 3-coordinate geometry to two equivalent Rb1+, one Sn3+, and one S1- atom. 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 to two Rb1+ and three Sn3+ atoms to form distorted SRb2Sn3 square pyramids that share corners with four equivalent SRb2SnS tetrahedra and an edgeedge with one SRb2Sn3 square pyramid. In the eighth S1- site, S1- is bonded to two Rb1+, one Sn3+, and one S1- atom to form distorted corner-sharing SRb2SnS tetrahedra.« less

Authors:
Publication Date:
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)
Contributing Org.:
MIT; UC Berkeley; Duke; U Louvain
OSTI Identifier:
1265081
Report Number(s):
mp-541380
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Resource Type:
Data
Resource Relation:
Related Information: https://materialsproject.org/citing
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; crystal structure; RbSnS4; Rb-S-Sn

Citation Formats

The Materials Project. Materials Data on RbSnS4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1265081.
The Materials Project. Materials Data on RbSnS4 by Materials Project. United States. https://doi.org/10.17188/1265081
The Materials Project. Thu . "Materials Data on RbSnS4 by Materials Project". United States. https://doi.org/10.17188/1265081. https://www.osti.gov/servlets/purl/1265081.
@article{osti_1265081,
title = {Materials Data on RbSnS4 by Materials Project},
author = {The Materials Project},
abstractNote = {RbSnS4 crystallizes in the monoclinic P2_1/c 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 3.36–3.58 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight S1- atoms. There are a spread of Rb–S bond distances ranging from 3.49–3.84 Å. There are two 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 equivalent SnS6 octahedra and an edgeedge with one SnS5 trigonal bipyramid. There are a spread of Sn–S bond distances ranging from 2.43–2.85 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 2.59–2.65 Å. There are eight inequivalent S1- sites. In the first S1- site, S1- is bonded in a distorted rectangular see-saw-like geometry to two Rb1+ and two Sn3+ atoms. In the second S1- site, S1- is bonded in a water-like geometry to two S1- atoms. There are one shorter (2.05 Å) and one longer (2.09 Å) S–S bond lengths. In the third S1- site, S1- is bonded in a 4-coordinate geometry to two Rb1+ and two S1- atoms. The S–S bond length is 2.05 Å. In the fourth S1- site, S1- is bonded in a 3-coordinate geometry to two equivalent Rb1+, one Sn3+, and one S1- atom. 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 to two Rb1+ and three Sn3+ atoms to form distorted SRb2Sn3 square pyramids that share corners with four equivalent SRb2SnS tetrahedra and an edgeedge with one SRb2Sn3 square pyramid. In the eighth S1- site, S1- is bonded to two Rb1+, one Sn3+, and one S1- atom to form distorted corner-sharing SRb2SnS tetrahedra.},
doi = {10.17188/1265081},
url = {https://www.osti.gov/biblio/1265081}, journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}