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Title: Materials Data on SbI3(BrCl3)2 by Materials Project

Abstract

SbI3(BrCl3)2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one SbI3(BrCl3)2 ribbon oriented in the (0, 1, 1) direction. Sb5+ is bonded to six Cl1- atoms to form SbCl6 octahedra that share edges with two equivalent II2Cl4 octahedra. There are a spread of Sb–Cl bond distances ranging from 2.38–2.49 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted linear geometry to one I1-, one Br2+, and one Cl1- atom. The I–I bond length is 2.94 Å. The I–Br bond length is 2.54 Å. The I–Cl bond length is 2.91 Å. In the second I1- site, I1- is bonded to two equivalent I1- and four Cl1- atoms to form distorted II2Cl4 octahedra that share edges with two equivalent SbCl6 octahedra. There are two shorter (4.17 Å) and two longer (4.28 Å) I–Cl bond lengths. Br2+ is bonded in a single-bond geometry to one I1- atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Sb5+ and two I1- atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+more » and one I1- atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom.« less

Publication Date:
Other Number(s):
mp-570962
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; SbI3(BrCl3)2; Br-Cl-I-Sb
OSTI Identifier:
1276025
DOI:
https://doi.org/10.17188/1276025

Citation Formats

The Materials Project. Materials Data on SbI3(BrCl3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1276025.
The Materials Project. Materials Data on SbI3(BrCl3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1276025
The Materials Project. 2020. "Materials Data on SbI3(BrCl3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1276025. https://www.osti.gov/servlets/purl/1276025. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1276025,
title = {Materials Data on SbI3(BrCl3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {SbI3(BrCl3)2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one SbI3(BrCl3)2 ribbon oriented in the (0, 1, 1) direction. Sb5+ is bonded to six Cl1- atoms to form SbCl6 octahedra that share edges with two equivalent II2Cl4 octahedra. There are a spread of Sb–Cl bond distances ranging from 2.38–2.49 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted linear geometry to one I1-, one Br2+, and one Cl1- atom. The I–I bond length is 2.94 Å. The I–Br bond length is 2.54 Å. The I–Cl bond length is 2.91 Å. In the second I1- site, I1- is bonded to two equivalent I1- and four Cl1- atoms to form distorted II2Cl4 octahedra that share edges with two equivalent SbCl6 octahedra. There are two shorter (4.17 Å) and two longer (4.28 Å) I–Cl bond lengths. Br2+ is bonded in a single-bond geometry to one I1- atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Sb5+ and two I1- atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ and one I1- atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom.},
doi = {10.17188/1276025},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}