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Title: Materials Data on Rb6Sn2S7 by Materials Project

Abstract

Rb6Sn2S7 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are six inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to six S2- atoms to form distorted RbS6 pentagonal pyramids that share corners with two equivalent RbS6 pentagonal pyramids, a cornercorner with one SnS4 tetrahedra, and edges with three SnS4 tetrahedra. There are a spread of Rb–S bond distances ranging from 3.33–3.54 Å. In the second 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 3.33–3.96 Å. In the third Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Rb–S bond distances ranging from 3.34–3.77 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Rb–S bond distances ranging from 3.38–3.83 Å. In the fifth Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Rb–S bond distances ranging from 3.34–3.71 Å. In the sixth Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are amore » spread of Rb–S bond distances ranging from 3.26–3.91 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share a cornercorner with one SnS4 tetrahedra and edges with two equivalent RbS6 pentagonal pyramids. There are a spread of Sn–S bond distances ranging from 2.38–2.53 Å. In the second Sn4+ site, Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share a cornercorner with one RbS6 pentagonal pyramid, a cornercorner with one SnS4 tetrahedra, and an edgeedge with one RbS6 pentagonal pyramid. There are a spread of Sn–S bond distances ranging from 2.39–2.52 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to five Rb1+ and one Sn4+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to five Rb1+ and one Sn4+ atom. In the third S2- site, S2- is bonded in a distorted pentagonal pyramidal geometry to five Rb1+ and one Sn4+ atom. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to five Rb1+ and one Sn4+ atom. In the fifth S2- site, S2- is bonded in a 7-coordinate geometry to six Rb1+ and one Sn4+ atom. In the sixth S2- site, S2- is bonded in a 1-coordinate geometry to six Rb1+ and one Sn4+ atom. In the seventh S2- site, S2- is bonded in a 6-coordinate geometry to four Rb1+ and two Sn4+ atoms.« less

Publication Date:
Other Number(s):
mp-29705
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; Rb6Sn2S7; Rb-S-Sn
OSTI Identifier:
1204180
DOI:
https://doi.org/10.17188/1204180

Citation Formats

The Materials Project. Materials Data on Rb6Sn2S7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1204180.
The Materials Project. Materials Data on Rb6Sn2S7 by Materials Project. United States. doi:https://doi.org/10.17188/1204180
The Materials Project. 2020. "Materials Data on Rb6Sn2S7 by Materials Project". United States. doi:https://doi.org/10.17188/1204180. https://www.osti.gov/servlets/purl/1204180. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1204180,
title = {Materials Data on Rb6Sn2S7 by Materials Project},
author = {The Materials Project},
abstractNote = {Rb6Sn2S7 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are six inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to six S2- atoms to form distorted RbS6 pentagonal pyramids that share corners with two equivalent RbS6 pentagonal pyramids, a cornercorner with one SnS4 tetrahedra, and edges with three SnS4 tetrahedra. There are a spread of Rb–S bond distances ranging from 3.33–3.54 Å. In the second 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 3.33–3.96 Å. In the third Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Rb–S bond distances ranging from 3.34–3.77 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Rb–S bond distances ranging from 3.38–3.83 Å. In the fifth Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Rb–S bond distances ranging from 3.34–3.71 Å. In the sixth Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Rb–S bond distances ranging from 3.26–3.91 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share a cornercorner with one SnS4 tetrahedra and edges with two equivalent RbS6 pentagonal pyramids. There are a spread of Sn–S bond distances ranging from 2.38–2.53 Å. In the second Sn4+ site, Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share a cornercorner with one RbS6 pentagonal pyramid, a cornercorner with one SnS4 tetrahedra, and an edgeedge with one RbS6 pentagonal pyramid. There are a spread of Sn–S bond distances ranging from 2.39–2.52 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to five Rb1+ and one Sn4+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to five Rb1+ and one Sn4+ atom. In the third S2- site, S2- is bonded in a distorted pentagonal pyramidal geometry to five Rb1+ and one Sn4+ atom. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to five Rb1+ and one Sn4+ atom. In the fifth S2- site, S2- is bonded in a 7-coordinate geometry to six Rb1+ and one Sn4+ atom. In the sixth S2- site, S2- is bonded in a 1-coordinate geometry to six Rb1+ and one Sn4+ atom. In the seventh S2- site, S2- is bonded in a 6-coordinate geometry to four Rb1+ and two Sn4+ atoms.},
doi = {10.17188/1204180},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}