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Title: Materials Data on SbOF3 by Materials Project

Abstract

SbOF3 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one SbOF3 sheet oriented in the (1, 0, 0) direction. there are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to two O2- and four F1- atoms to form a mixture of corner and edge-sharing SbO2F4 octahedra. The corner-sharing octahedra tilt angles range from 23–40°. There is one shorter (1.92 Å) and one longer (1.93 Å) Sb–O bond length. There are a spread of Sb–F bond distances ranging from 1.89–2.12 Å. In the second Sb5+ site, Sb5+ is bonded to two O2- and four F1- atoms to form a mixture of distorted corner and edge-sharing SbO2F4 octahedra. The corner-sharing octahedra tilt angles range from 23–40°. There is one shorter (1.91 Å) and one longer (1.93 Å) Sb–O bond length. There are a spread of Sb–F bond distances ranging from 1.89–2.12 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Sb5+ atoms. There are six inequivalent F1- sites. Inmore » the first F1- site, F1- is bonded in a water-like geometry to two equivalent Sb5+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the sixth F1- site, F1- is bonded in a water-like geometry to two equivalent Sb5+ atoms.« less

Publication Date:
Other Number(s):
mp-757111
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; SbOF3; F-O-Sb
OSTI Identifier:
1290709
DOI:
https://doi.org/10.17188/1290709

Citation Formats

The Materials Project. Materials Data on SbOF3 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1290709.
The Materials Project. Materials Data on SbOF3 by Materials Project. United States. doi:https://doi.org/10.17188/1290709
The Materials Project. 2017. "Materials Data on SbOF3 by Materials Project". United States. doi:https://doi.org/10.17188/1290709. https://www.osti.gov/servlets/purl/1290709. Pub date:Sat May 20 00:00:00 EDT 2017
@article{osti_1290709,
title = {Materials Data on SbOF3 by Materials Project},
author = {The Materials Project},
abstractNote = {SbOF3 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one SbOF3 sheet oriented in the (1, 0, 0) direction. there are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to two O2- and four F1- atoms to form a mixture of corner and edge-sharing SbO2F4 octahedra. The corner-sharing octahedra tilt angles range from 23–40°. There is one shorter (1.92 Å) and one longer (1.93 Å) Sb–O bond length. There are a spread of Sb–F bond distances ranging from 1.89–2.12 Å. In the second Sb5+ site, Sb5+ is bonded to two O2- and four F1- atoms to form a mixture of distorted corner and edge-sharing SbO2F4 octahedra. The corner-sharing octahedra tilt angles range from 23–40°. There is one shorter (1.91 Å) and one longer (1.93 Å) Sb–O bond length. There are a spread of Sb–F bond distances ranging from 1.89–2.12 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Sb5+ atoms. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a water-like geometry to two equivalent Sb5+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the sixth F1- site, F1- is bonded in a water-like geometry to two equivalent Sb5+ atoms.},
doi = {10.17188/1290709},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {5}
}