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Title: Materials Data on SbI(OF4)2 by Materials Project

Abstract

SbI(OF4)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two SbI(OF4)2 clusters. Sb is bonded to two O and four F atoms to form SbO2F4 octahedra that share corners with two equivalent IO2F4 octahedra. The corner-sharing octahedral tilt angles are 46°. There are one shorter (2.09 Å) and one longer (2.10 Å) Sb–O bond lengths. There is three shorter (1.89 Å) and one longer (1.90 Å) Sb–F bond length. There are two inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Sb and one I atom. The O–I bond length is 1.84 Å. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Sb and one I atom. The O–I bond length is 1.84 Å. I is bonded to two O and four F atoms to form IO2F4 octahedra that share corners with two equivalent SbO2F4 octahedra. The corner-sharing octahedral tilt angles are 46°. All I–F bond lengths are 1.86 Å. There are eight inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Sb atom. In the secondmore » F site, F is bonded in a single-bond geometry to one I atom. In the third F site, F is bonded in a single-bond geometry to one Sb atom. In the fourth F site, F is bonded in a single-bond geometry to one Sb atom. In the fifth F site, F is bonded in a single-bond geometry to one I atom. In the sixth F site, F is bonded in a single-bond geometry to one I atom. In the seventh F site, F is bonded in a single-bond geometry to one I atom. In the eighth F site, F is bonded in a single-bond geometry to one Sb atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-557917
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; SbI(OF4)2; F-I-O-Sb
OSTI Identifier:
1270079
DOI:
10.17188/1270079

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on SbI(OF4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1270079.
Persson, Kristin, & Project, Materials. Materials Data on SbI(OF4)2 by Materials Project. United States. doi:10.17188/1270079.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on SbI(OF4)2 by Materials Project". United States. doi:10.17188/1270079. https://www.osti.gov/servlets/purl/1270079. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1270079,
title = {Materials Data on SbI(OF4)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {SbI(OF4)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two SbI(OF4)2 clusters. Sb is bonded to two O and four F atoms to form SbO2F4 octahedra that share corners with two equivalent IO2F4 octahedra. The corner-sharing octahedral tilt angles are 46°. There are one shorter (2.09 Å) and one longer (2.10 Å) Sb–O bond lengths. There is three shorter (1.89 Å) and one longer (1.90 Å) Sb–F bond length. There are two inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Sb and one I atom. The O–I bond length is 1.84 Å. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Sb and one I atom. The O–I bond length is 1.84 Å. I is bonded to two O and four F atoms to form IO2F4 octahedra that share corners with two equivalent SbO2F4 octahedra. The corner-sharing octahedral tilt angles are 46°. All I–F bond lengths are 1.86 Å. There are eight inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Sb atom. In the second F site, F is bonded in a single-bond geometry to one I atom. In the third F site, F is bonded in a single-bond geometry to one Sb atom. In the fourth F site, F is bonded in a single-bond geometry to one Sb atom. In the fifth F site, F is bonded in a single-bond geometry to one I atom. In the sixth F site, F is bonded in a single-bond geometry to one I atom. In the seventh F site, F is bonded in a single-bond geometry to one I atom. In the eighth F site, F is bonded in a single-bond geometry to one Sb atom.},
doi = {10.17188/1270079},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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