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Title: Materials Data on K3Sn2S3BrO12 by Materials Project

Abstract

K3Sn2(SO4)3Br crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional and consists of two hydrobromic acid molecules and one K3Sn2(SO4)3 framework. In the K3Sn2(SO4)3 framework, there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.68–3.08 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.70–3.12 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.66–3.22 Å. There are two inequivalent Sn3+ sites. In the first Sn3+ site, Sn3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Sn–O bond distances ranging from 2.29–2.42 Å. In the second Sn3+ site, Sn3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sn–O bond distances ranging from 2.34–2.78 Å. There are three inequivalent S+3.33+ sites. In the first S+3.33+ site, S+3.33+ is bonded in a tetrahedral geometry to four O2-more » atoms. There are a spread of S–O bond distances ranging from 1.47–1.54 Å. In the second S+3.33+ site, S+3.33+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.53 Å. In the third S+3.33+ site, S+3.33+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.53 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Sn3+, and one S+3.33+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one K1+, one Sn3+, and one S+3.33+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Sn3+, and one S+3.33+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S+3.33+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one S+3.33+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Sn3+, and one S+3.33+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Sn3+, and one S+3.33+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Sn3+, and one S+3.33+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Sn3+, and one S+3.33+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one S+3.33+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S+3.33+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S+3.33+ atom.« less

Publication Date:
Other Number(s):
mp-676501
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; K3Sn2S3BrO12; Br-K-O-S-Sn
OSTI Identifier:
1283076
DOI:
https://doi.org/10.17188/1283076

Citation Formats

The Materials Project. Materials Data on K3Sn2S3BrO12 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1283076.
The Materials Project. Materials Data on K3Sn2S3BrO12 by Materials Project. United States. doi:https://doi.org/10.17188/1283076
The Materials Project. 2020. "Materials Data on K3Sn2S3BrO12 by Materials Project". United States. doi:https://doi.org/10.17188/1283076. https://www.osti.gov/servlets/purl/1283076. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1283076,
title = {Materials Data on K3Sn2S3BrO12 by Materials Project},
author = {The Materials Project},
abstractNote = {K3Sn2(SO4)3Br crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional and consists of two hydrobromic acid molecules and one K3Sn2(SO4)3 framework. In the K3Sn2(SO4)3 framework, there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.68–3.08 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.70–3.12 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.66–3.22 Å. There are two inequivalent Sn3+ sites. In the first Sn3+ site, Sn3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Sn–O bond distances ranging from 2.29–2.42 Å. In the second Sn3+ site, Sn3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sn–O bond distances ranging from 2.34–2.78 Å. There are three inequivalent S+3.33+ sites. In the first S+3.33+ site, S+3.33+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.54 Å. In the second S+3.33+ site, S+3.33+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.53 Å. In the third S+3.33+ site, S+3.33+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.53 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Sn3+, and one S+3.33+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one K1+, one Sn3+, and one S+3.33+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Sn3+, and one S+3.33+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S+3.33+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one S+3.33+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Sn3+, and one S+3.33+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Sn3+, and one S+3.33+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Sn3+, and one S+3.33+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Sn3+, and one S+3.33+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one S+3.33+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S+3.33+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S+3.33+ atom.},
doi = {10.17188/1283076},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}