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Title: Materials Data on KSn4S3ClO12 by Materials Project

Abstract

KSn4S3O12Cl crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.80–3.04 Å. There are two inequivalent Sn+3.50+ sites. In the first Sn+3.50+ site, Sn+3.50+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. All Sn–O bond lengths are 2.33 Å. In the second Sn+3.50+ site, Sn+3.50+ is bonded in a 4-coordinate geometry to two O2- and two equivalent Cl1- atoms. There are one shorter (2.45 Å) and one longer (2.49 Å) Sn–O bond lengths. There are one shorter (2.97 Å) and one longer (2.98 Å) Sn–Cl bond lengths. S+3.33+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.52 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Sn+3.50+, and one S+3.33+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S+3.33+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, onemore » Sn+3.50+, and one S+3.33+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Sn+3.50+ and one S+3.33+ atom. Cl1- is bonded in a 12-coordinate geometry to six equivalent Sn+3.50+ atoms.« less

Publication Date:
Other Number(s):
mp-1211928
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; KSn4S3ClO12; Cl-K-O-S-Sn
OSTI Identifier:
1662887
DOI:
https://doi.org/10.17188/1662887

Citation Formats

The Materials Project. Materials Data on KSn4S3ClO12 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1662887.
The Materials Project. Materials Data on KSn4S3ClO12 by Materials Project. United States. doi:https://doi.org/10.17188/1662887
The Materials Project. 2020. "Materials Data on KSn4S3ClO12 by Materials Project". United States. doi:https://doi.org/10.17188/1662887. https://www.osti.gov/servlets/purl/1662887. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1662887,
title = {Materials Data on KSn4S3ClO12 by Materials Project},
author = {The Materials Project},
abstractNote = {KSn4S3O12Cl crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.80–3.04 Å. There are two inequivalent Sn+3.50+ sites. In the first Sn+3.50+ site, Sn+3.50+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. All Sn–O bond lengths are 2.33 Å. In the second Sn+3.50+ site, Sn+3.50+ is bonded in a 4-coordinate geometry to two O2- and two equivalent Cl1- atoms. There are one shorter (2.45 Å) and one longer (2.49 Å) Sn–O bond lengths. There are one shorter (2.97 Å) and one longer (2.98 Å) Sn–Cl bond lengths. S+3.33+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.52 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Sn+3.50+, and one S+3.33+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S+3.33+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Sn+3.50+, and one S+3.33+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Sn+3.50+ and one S+3.33+ atom. Cl1- is bonded in a 12-coordinate geometry to six equivalent Sn+3.50+ atoms.},
doi = {10.17188/1662887},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}