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Title: Materials Data on Rb2Sn4S9 by Materials Project

Abstract

Rb2Sn4S9 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Rb–S bond distances ranging from 3.39–3.78 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Rb–S bond distances ranging from 3.43–4.05 Å. In the third Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Rb–S bond distances ranging from 3.41–3.75 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to six S2- atoms. There are a spread of Rb–S bond distances ranging from 3.41–4.03 Å. There are eight inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to five S2- atoms to form SnS5 trigonal bipyramids that share a cornercorner with one SnS4 tetrahedra, a cornercorner with one SnS5 trigonal bipyramid, an edgeedge with one SnS4 tetrahedra, and an edgeedge with one SnS5 trigonal bipyramid. There are a spread of Sn–S bond distances ranging from 2.46–2.64 Å. In the second Sn4+ site, Sn4+more » is bonded to five S2- atoms to form edge-sharing SnS5 trigonal bipyramids. There are a spread of Sn–S bond distances ranging from 2.45–2.64 Å. In the third Sn4+ site, Sn4+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing SnS4 tetrahedra. There are a spread of Sn–S bond distances ranging from 2.38–2.47 Å. In the fourth Sn4+ site, Sn4+ is bonded to five S2- atoms to form SnS5 trigonal bipyramids that share a cornercorner with one SnS4 tetrahedra, a cornercorner with one SnS5 trigonal bipyramid, an edgeedge with one SnS4 tetrahedra, and an edgeedge with one SnS5 trigonal bipyramid. There are a spread of Sn–S bond distances ranging from 2.47–2.65 Å. In the fifth Sn4+ site, Sn4+ is bonded to five S2- atoms to form SnS5 trigonal bipyramids that share a cornercorner with one SnS4 tetrahedra, a cornercorner with one SnS5 trigonal bipyramid, and edges with two SnS5 trigonal bipyramids. There are a spread of Sn–S bond distances ranging from 2.41–2.94 Å. In the sixth Sn4+ site, Sn4+ is bonded to five S2- atoms to form edge-sharing SnS5 trigonal bipyramids. There are a spread of Sn–S bond distances ranging from 2.45–2.64 Å. In the seventh Sn4+ site, Sn4+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing SnS4 tetrahedra. There are a spread of Sn–S bond distances ranging from 2.39–2.47 Å. In the eighth Sn4+ site, Sn4+ is bonded to five S2- atoms to form SnS5 trigonal bipyramids that share a cornercorner with one SnS4 tetrahedra, a cornercorner with one SnS5 trigonal bipyramid, and edges with two SnS5 trigonal bipyramids. There are a spread of Sn–S bond distances ranging from 2.40–2.90 Å. There are eighteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two Rb1+ and two Sn4+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to one Rb1+ and two Sn4+ atoms. In the third S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Rb1+ and two Sn4+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to two Rb1+ and two Sn4+ atoms. In the fifth S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Rb1+ and two Sn4+ atoms. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to one Rb1+ and two Sn4+ atoms. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to one Rb1+ and two Sn4+ atoms. In the eighth S2- site, S2- is bonded in a distorted L-shaped geometry to one Rb1+ and two Sn4+ atoms. In the ninth S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Rb1+ and two Sn4+ atoms. In the tenth S2- site, S2- is bonded in a 4-coordinate geometry to one Rb1+ and three Sn4+ atoms. In the eleventh S2- site, S2- is bonded in a 2-coordinate geometry to two Rb1+ and two Sn4+ atoms. In the twelfth S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Rb1+ and two Sn4+ atoms. In the thirteenth S2- site, S2- is bonded in a 3-coordinate geometry to one Rb1+ and two Sn4+ atoms. In the fourteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Rb1+ and two Sn4+ atoms. In the fifteenth S2- site, S2- is bonded in a 4-coordinate geometry to one Rb1+ and three Sn4+ atoms. In the sixteenth S2- site, S2- is bonded in a 3-coordinate geometry to two Rb1+ and two Sn4+ atoms. In the seventeenth S2- site, S2- is bonded in a 4-coordinate geometry to two Rb1+ and two Sn4+ atoms. In the eighteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Rb1+ and two Sn4+ atoms.« less

Publication Date:
Other Number(s):
mp-1220891
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; Rb2Sn4S9; Rb-S-Sn
OSTI Identifier:
1678626
DOI:
https://doi.org/10.17188/1678626

Citation Formats

The Materials Project. Materials Data on Rb2Sn4S9 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1678626.
The Materials Project. Materials Data on Rb2Sn4S9 by Materials Project. United States. doi:https://doi.org/10.17188/1678626
The Materials Project. 2019. "Materials Data on Rb2Sn4S9 by Materials Project". United States. doi:https://doi.org/10.17188/1678626. https://www.osti.gov/servlets/purl/1678626. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1678626,
title = {Materials Data on Rb2Sn4S9 by Materials Project},
author = {The Materials Project},
abstractNote = {Rb2Sn4S9 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Rb–S bond distances ranging from 3.39–3.78 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Rb–S bond distances ranging from 3.43–4.05 Å. In the third Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Rb–S bond distances ranging from 3.41–3.75 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to six S2- atoms. There are a spread of Rb–S bond distances ranging from 3.41–4.03 Å. There are eight inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to five S2- atoms to form SnS5 trigonal bipyramids that share a cornercorner with one SnS4 tetrahedra, a cornercorner with one SnS5 trigonal bipyramid, an edgeedge with one SnS4 tetrahedra, and an edgeedge with one SnS5 trigonal bipyramid. There are a spread of Sn–S bond distances ranging from 2.46–2.64 Å. In the second Sn4+ site, Sn4+ is bonded to five S2- atoms to form edge-sharing SnS5 trigonal bipyramids. There are a spread of Sn–S bond distances ranging from 2.45–2.64 Å. In the third Sn4+ site, Sn4+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing SnS4 tetrahedra. There are a spread of Sn–S bond distances ranging from 2.38–2.47 Å. In the fourth Sn4+ site, Sn4+ is bonded to five S2- atoms to form SnS5 trigonal bipyramids that share a cornercorner with one SnS4 tetrahedra, a cornercorner with one SnS5 trigonal bipyramid, an edgeedge with one SnS4 tetrahedra, and an edgeedge with one SnS5 trigonal bipyramid. There are a spread of Sn–S bond distances ranging from 2.47–2.65 Å. In the fifth Sn4+ site, Sn4+ is bonded to five S2- atoms to form SnS5 trigonal bipyramids that share a cornercorner with one SnS4 tetrahedra, a cornercorner with one SnS5 trigonal bipyramid, and edges with two SnS5 trigonal bipyramids. There are a spread of Sn–S bond distances ranging from 2.41–2.94 Å. In the sixth Sn4+ site, Sn4+ is bonded to five S2- atoms to form edge-sharing SnS5 trigonal bipyramids. There are a spread of Sn–S bond distances ranging from 2.45–2.64 Å. In the seventh Sn4+ site, Sn4+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing SnS4 tetrahedra. There are a spread of Sn–S bond distances ranging from 2.39–2.47 Å. In the eighth Sn4+ site, Sn4+ is bonded to five S2- atoms to form SnS5 trigonal bipyramids that share a cornercorner with one SnS4 tetrahedra, a cornercorner with one SnS5 trigonal bipyramid, and edges with two SnS5 trigonal bipyramids. There are a spread of Sn–S bond distances ranging from 2.40–2.90 Å. There are eighteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two Rb1+ and two Sn4+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to one Rb1+ and two Sn4+ atoms. In the third S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Rb1+ and two Sn4+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to two Rb1+ and two Sn4+ atoms. In the fifth S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Rb1+ and two Sn4+ atoms. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to one Rb1+ and two Sn4+ atoms. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to one Rb1+ and two Sn4+ atoms. In the eighth S2- site, S2- is bonded in a distorted L-shaped geometry to one Rb1+ and two Sn4+ atoms. In the ninth S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Rb1+ and two Sn4+ atoms. In the tenth S2- site, S2- is bonded in a 4-coordinate geometry to one Rb1+ and three Sn4+ atoms. In the eleventh S2- site, S2- is bonded in a 2-coordinate geometry to two Rb1+ and two Sn4+ atoms. In the twelfth S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Rb1+ and two Sn4+ atoms. In the thirteenth S2- site, S2- is bonded in a 3-coordinate geometry to one Rb1+ and two Sn4+ atoms. In the fourteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Rb1+ and two Sn4+ atoms. In the fifteenth S2- site, S2- is bonded in a 4-coordinate geometry to one Rb1+ and three Sn4+ atoms. In the sixteenth S2- site, S2- is bonded in a 3-coordinate geometry to two Rb1+ and two Sn4+ atoms. In the seventeenth S2- site, S2- is bonded in a 4-coordinate geometry to two Rb1+ and two Sn4+ atoms. In the eighteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Rb1+ and two Sn4+ atoms.},
doi = {10.17188/1678626},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}