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Title: Materials Data on S2Xe(O3F)2 by Materials Project

Abstract

XeS2(O3F)2 is High Pressure (4-7GPa) Tellurium structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four XeS2(O3F)2 clusters. Xe is bonded in a linear geometry to two O atoms. There are one shorter (2.25 Å) and one longer (2.26 Å) Xe–O bond lengths. There are two inequivalent S sites. In the first S site, S is bonded in a tetrahedral geometry to three O and one F atom. There is two shorter (1.43 Å) and one longer (1.55 Å) S–O bond length. The S–F bond length is 1.60 Å. In the second S site, S is bonded in a tetrahedral geometry to three O and one F atom. There is two shorter (1.43 Å) and one longer (1.54 Å) S–O bond length. The S–F bond length is 1.60 Å. There are six inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Xe and one S atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Xe and one S atom. In the third O site, O is bonded in a single-bond geometry to one S atom.more » In the fourth O site, O is bonded in a single-bond geometry to one S atom. In the fifth O site, O is bonded in a single-bond geometry to one S atom. In the sixth O site, O is bonded in a single-bond geometry to one S atom. There are two inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one S atom. In the second F site, F is bonded in a single-bond geometry to one S atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1194972
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; S2Xe(O3F)2; F-O-S-Xe
OSTI Identifier:
1672889
DOI:
https://doi.org/10.17188/1672889

Citation Formats

The Materials Project. Materials Data on S2Xe(O3F)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1672889.
The Materials Project. Materials Data on S2Xe(O3F)2 by Materials Project. United States. doi:https://doi.org/10.17188/1672889
The Materials Project. 2020. "Materials Data on S2Xe(O3F)2 by Materials Project". United States. doi:https://doi.org/10.17188/1672889. https://www.osti.gov/servlets/purl/1672889. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1672889,
title = {Materials Data on S2Xe(O3F)2 by Materials Project},
author = {The Materials Project},
abstractNote = {XeS2(O3F)2 is High Pressure (4-7GPa) Tellurium structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four XeS2(O3F)2 clusters. Xe is bonded in a linear geometry to two O atoms. There are one shorter (2.25 Å) and one longer (2.26 Å) Xe–O bond lengths. There are two inequivalent S sites. In the first S site, S is bonded in a tetrahedral geometry to three O and one F atom. There is two shorter (1.43 Å) and one longer (1.55 Å) S–O bond length. The S–F bond length is 1.60 Å. In the second S site, S is bonded in a tetrahedral geometry to three O and one F atom. There is two shorter (1.43 Å) and one longer (1.54 Å) S–O bond length. The S–F bond length is 1.60 Å. There are six inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Xe and one S atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Xe and one S atom. In the third O site, O is bonded in a single-bond geometry to one S atom. In the fourth O site, O is bonded in a single-bond geometry to one S atom. In the fifth O site, O is bonded in a single-bond geometry to one S atom. In the sixth O site, O is bonded in a single-bond geometry to one S atom. There are two inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one S atom. In the second F site, F is bonded in a single-bond geometry to one S atom.},
doi = {10.17188/1672889},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}