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Title: Materials Data on AsS(IF3)2 by Materials Project

Abstract

AsS(IF3)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent As2- sites. In the first As2- site, As2- is bonded in an octahedral geometry to six F1- atoms. There is two shorter (1.77 Å) and four longer (1.78 Å) As–F bond length. In the second As2- site, As2- is bonded in an octahedral geometry to six F1- atoms. There is four shorter (1.77 Å) and two longer (1.79 Å) As–F bond length. S2- is bonded in a 5-coordinate geometry to one S2-, two I5+, and three F1- atoms. The S–S bond length is 1.86 Å. There are one shorter (2.86 Å) and one longer (3.24 Å) S–I bond lengths. There are a spread of S–F bond distances ranging from 2.98–3.32 Å. There are two inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a distorted single-bond geometry to one S2-, one I5+, and one F1- atom. The I–I bond length is 2.63 Å. The I–F bond length is 2.89 Å. In the second I5+ site, I5+ is bonded in an L-shaped geometry to one S2- and one I5+ atom. There are six inequivalent F1- sites. In the first F1- site, F1-more » is bonded in a single-bond geometry to one As2- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As2- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As2- and one S2- atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As2- and one S2- atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one As2- and one I5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As2- and one S2- atom.« less

Publication Date:
Other Number(s):
mp-557628
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; AsS(IF3)2; As-F-I-S
OSTI Identifier:
1269930
DOI:
10.17188/1269930

Citation Formats

The Materials Project. Materials Data on AsS(IF3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1269930.
The Materials Project. Materials Data on AsS(IF3)2 by Materials Project. United States. doi:10.17188/1269930.
The Materials Project. 2020. "Materials Data on AsS(IF3)2 by Materials Project". United States. doi:10.17188/1269930. https://www.osti.gov/servlets/purl/1269930. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1269930,
title = {Materials Data on AsS(IF3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {AsS(IF3)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent As2- sites. In the first As2- site, As2- is bonded in an octahedral geometry to six F1- atoms. There is two shorter (1.77 Å) and four longer (1.78 Å) As–F bond length. In the second As2- site, As2- is bonded in an octahedral geometry to six F1- atoms. There is four shorter (1.77 Å) and two longer (1.79 Å) As–F bond length. S2- is bonded in a 5-coordinate geometry to one S2-, two I5+, and three F1- atoms. The S–S bond length is 1.86 Å. There are one shorter (2.86 Å) and one longer (3.24 Å) S–I bond lengths. There are a spread of S–F bond distances ranging from 2.98–3.32 Å. There are two inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a distorted single-bond geometry to one S2-, one I5+, and one F1- atom. The I–I bond length is 2.63 Å. The I–F bond length is 2.89 Å. In the second I5+ site, I5+ is bonded in an L-shaped geometry to one S2- and one I5+ atom. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As2- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As2- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As2- and one S2- atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As2- and one S2- atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one As2- and one I5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As2- and one S2- atom.},
doi = {10.17188/1269930},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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