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Title: Materials Data on SnS2(O3F)2 by Materials Project

Abstract

SnS2(O3F)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sn–O bond distances ranging from 2.36–2.79 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to three O2- and one F1- atom. There is one shorter (1.44 Å) and two longer (1.46 Å) S–O bond length. The S–F bond length is 1.62 Å. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to three O2- and one F1- atom. There is one shorter (1.44 Å) and two longer (1.47 Å) S–O bond length. The S–F bond length is 1.59 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Sn2+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Sn2+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Sn2+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry tomore » one Sn2+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn2+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Sn2+ and one S6+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one S6+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one S6+ atom.« less

Publication Date:
Other Number(s):
mp-554599
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; SnS2(O3F)2; F-O-S-Sn
OSTI Identifier:
1267972
DOI:
https://doi.org/10.17188/1267972

Citation Formats

The Materials Project. Materials Data on SnS2(O3F)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1267972.
The Materials Project. Materials Data on SnS2(O3F)2 by Materials Project. United States. doi:https://doi.org/10.17188/1267972
The Materials Project. 2020. "Materials Data on SnS2(O3F)2 by Materials Project". United States. doi:https://doi.org/10.17188/1267972. https://www.osti.gov/servlets/purl/1267972. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1267972,
title = {Materials Data on SnS2(O3F)2 by Materials Project},
author = {The Materials Project},
abstractNote = {SnS2(O3F)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sn–O bond distances ranging from 2.36–2.79 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to three O2- and one F1- atom. There is one shorter (1.44 Å) and two longer (1.46 Å) S–O bond length. The S–F bond length is 1.62 Å. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to three O2- and one F1- atom. There is one shorter (1.44 Å) and two longer (1.47 Å) S–O bond length. The S–F bond length is 1.59 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Sn2+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Sn2+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Sn2+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Sn2+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn2+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Sn2+ and one S6+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one S6+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one S6+ atom.},
doi = {10.17188/1267972},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}