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Title: Materials Data on SbSe(IF2)3 by Materials Project

Abstract

SbSe(IF2)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sb5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.91–1.94 Å. Se4+ is bonded in a trigonal non-coplanar geometry to three I1- atoms. There are one shorter (2.54 Å) and two longer (2.55 Å) Se–I bond lengths. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 1-coordinate geometry to one Se4+ and five F1- atoms. There are a spread of I–F bond distances ranging from 2.88–3.82 Å. In the second I1- site, I1- is bonded in a 1-coordinate geometry to one Se4+ and one F1- atom. The I–F bond length is 2.80 Å. In the third I1- site, I1- is bonded in a 5-coordinate geometry to one Se4+ and four F1- atoms. There are a spread of I–F bond distances ranging from 3.30–3.62 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb5+ and one I1- atom. In the third F1-more » site, F1- is bonded in a distorted single-bond geometry to one Sb5+ and one I1- atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ and four I1- atoms. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ and two I1- atoms. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to one Sb5+ and two I1- atoms.« less

Publication Date:
Other Number(s):
mp-558026
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; SbSe(IF2)3; F-I-Sb-Se
OSTI Identifier:
1270127
DOI:
https://doi.org/10.17188/1270127

Citation Formats

The Materials Project. Materials Data on SbSe(IF2)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1270127.
The Materials Project. Materials Data on SbSe(IF2)3 by Materials Project. United States. doi:https://doi.org/10.17188/1270127
The Materials Project. 2020. "Materials Data on SbSe(IF2)3 by Materials Project". United States. doi:https://doi.org/10.17188/1270127. https://www.osti.gov/servlets/purl/1270127. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1270127,
title = {Materials Data on SbSe(IF2)3 by Materials Project},
author = {The Materials Project},
abstractNote = {SbSe(IF2)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sb5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.91–1.94 Å. Se4+ is bonded in a trigonal non-coplanar geometry to three I1- atoms. There are one shorter (2.54 Å) and two longer (2.55 Å) Se–I bond lengths. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 1-coordinate geometry to one Se4+ and five F1- atoms. There are a spread of I–F bond distances ranging from 2.88–3.82 Å. In the second I1- site, I1- is bonded in a 1-coordinate geometry to one Se4+ and one F1- atom. The I–F bond length is 2.80 Å. In the third I1- site, I1- is bonded in a 5-coordinate geometry to one Se4+ and four F1- atoms. There are a spread of I–F bond distances ranging from 3.30–3.62 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb5+ and one I1- atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Sb5+ and one I1- atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ and four I1- atoms. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ and two I1- atoms. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to one Sb5+ and two I1- atoms.},
doi = {10.17188/1270127},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}