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Title: Materials Data on SbTe(ClF2)3 by Materials Project

Abstract

SbTe(ClF2)3 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two SbTe(ClF2)3 sheets oriented in the (0, 0, 1) direction. Sb5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.90–1.95 Å. Te4+ is bonded in a 7-coordinate geometry to three Cl1- and four F1- atoms. All Te–Cl bond lengths are 2.31 Å. There are a spread of Te–F bond distances ranging from 2.67–3.00 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Te4+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Te4+ atom. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one Te4+ atom. 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+ and one Te4+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom.more » In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to one Sb5+ and one Te4+ atom.« less

Publication Date:
Other Number(s):
mp-555629
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; SbTe(ClF2)3; Cl-F-Sb-Te
OSTI Identifier:
1268916
DOI:
10.17188/1268916

Citation Formats

The Materials Project. Materials Data on SbTe(ClF2)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1268916.
The Materials Project. Materials Data on SbTe(ClF2)3 by Materials Project. United States. doi:10.17188/1268916.
The Materials Project. 2020. "Materials Data on SbTe(ClF2)3 by Materials Project". United States. doi:10.17188/1268916. https://www.osti.gov/servlets/purl/1268916. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1268916,
title = {Materials Data on SbTe(ClF2)3 by Materials Project},
author = {The Materials Project},
abstractNote = {SbTe(ClF2)3 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two SbTe(ClF2)3 sheets oriented in the (0, 0, 1) direction. Sb5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.90–1.95 Å. Te4+ is bonded in a 7-coordinate geometry to three Cl1- and four F1- atoms. All Te–Cl bond lengths are 2.31 Å. There are a spread of Te–F bond distances ranging from 2.67–3.00 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Te4+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Te4+ atom. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one Te4+ atom. 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+ and one Te4+ 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 distorted single-bond geometry to one Sb5+ and one Te4+ atom.},
doi = {10.17188/1268916},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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