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Title: Materials Data on SIO3F by Materials Project

Abstract

SO3IF crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four SO3IF clusters. there are two inequivalent S2+ sites. In the first S2+ site, S2+ is bonded in a tetrahedral geometry to three O2- and one F1- atom. There are a spread of S–O bond distances ranging from 1.44–1.50 Å. The S–F bond length is 1.60 Å. In the second S2+ site, S2+ is bonded in a tetrahedral geometry to three O2- and one F1- atom. There is two shorter (1.43 Å) and one longer (1.56 Å) S–O bond length. The S–F bond length is 1.60 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one S2+ and one I5+ atom. The O–I bond length is 2.13 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one S2+ and one I5+ atom. The O–I bond length is 2.62 Å. In the fifth O2-more » site, O2- is bonded in a single-bond geometry to one S2+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one S2+ and one I5+ atom. The O–I bond length is 2.33 Å. There are two inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a distorted single-bond geometry to one O2- atom. In the second I5+ site, I5+ is bonded in a linear geometry to two O2- atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one S2+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one S2+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-23598
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; SIO3F; F-I-O-S
OSTI Identifier:
1199611
DOI:
https://doi.org/10.17188/1199611

Citation Formats

The Materials Project. Materials Data on SIO3F by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1199611.
The Materials Project. Materials Data on SIO3F by Materials Project. United States. doi:https://doi.org/10.17188/1199611
The Materials Project. 2020. "Materials Data on SIO3F by Materials Project". United States. doi:https://doi.org/10.17188/1199611. https://www.osti.gov/servlets/purl/1199611. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1199611,
title = {Materials Data on SIO3F by Materials Project},
author = {The Materials Project},
abstractNote = {SO3IF crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four SO3IF clusters. there are two inequivalent S2+ sites. In the first S2+ site, S2+ is bonded in a tetrahedral geometry to three O2- and one F1- atom. There are a spread of S–O bond distances ranging from 1.44–1.50 Å. The S–F bond length is 1.60 Å. In the second S2+ site, S2+ is bonded in a tetrahedral geometry to three O2- and one F1- atom. There is two shorter (1.43 Å) and one longer (1.56 Å) S–O bond length. The S–F bond length is 1.60 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one S2+ and one I5+ atom. The O–I bond length is 2.13 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one S2+ and one I5+ atom. The O–I bond length is 2.62 Å. In the fifth O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one S2+ and one I5+ atom. The O–I bond length is 2.33 Å. There are two inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a distorted single-bond geometry to one O2- atom. In the second I5+ site, I5+ is bonded in a linear geometry to two O2- atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one S2+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one S2+ atom.},
doi = {10.17188/1199611},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}