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

Abstract

SbTe(IF2)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sb5+ is bonded to six F1- atoms to form SbF6 octahedra that share corners with two equivalent TeI3F2 square pyramids. There are a spread of Sb–F bond distances ranging from 1.91–1.94 Å. Te4+ is bonded to three I1- and two F1- atoms to form TeI3F2 square pyramids that share corners with two equivalent SbF6 octahedra. The corner-sharing octahedra tilt angles range from 32–49°. There are two shorter (2.70 Å) and one longer (2.71 Å) Te–I bond lengths. There are one shorter (2.88 Å) and one longer (2.95 Å) Te–F bond lengths. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to one Te4+ and one F1- atom. The I–F bond length is 3.06 Å. In the second I1- site, I1- is bonded in a 2-coordinate geometry to one Te4+ and one F1- atom. The I–F bond length is 3.05 Å. In the third I1- site, I1- is bonded in a 1-coordinate geometry to one Te4+ and six F1- atoms. There are a spread of I–F bond distances ranging from 3.51–3.75 Å. There are six inequivalent F1- sites. In themore » first F1- site, F1- is bonded in a distorted single-bond geometry to one Sb5+, one Te4+, and one I1- atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Sb5+ and one Te4+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Sb5+ and two I1- atoms. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ and two equivalent I1- atoms. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to one Sb5+ and two I1- atoms. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ and one I1- atom.« less

Authors:
Publication Date:
Other Number(s):
mp-554942
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; SbTe(IF2)3; F-I-Sb-Te
OSTI Identifier:
1268261
DOI:
https://doi.org/10.17188/1268261

Citation Formats

The Materials Project. Materials Data on SbTe(IF2)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1268261.
The Materials Project. Materials Data on SbTe(IF2)3 by Materials Project. United States. doi:https://doi.org/10.17188/1268261
The Materials Project. 2020. "Materials Data on SbTe(IF2)3 by Materials Project". United States. doi:https://doi.org/10.17188/1268261. https://www.osti.gov/servlets/purl/1268261. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1268261,
title = {Materials Data on SbTe(IF2)3 by Materials Project},
author = {The Materials Project},
abstractNote = {SbTe(IF2)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sb5+ is bonded to six F1- atoms to form SbF6 octahedra that share corners with two equivalent TeI3F2 square pyramids. There are a spread of Sb–F bond distances ranging from 1.91–1.94 Å. Te4+ is bonded to three I1- and two F1- atoms to form TeI3F2 square pyramids that share corners with two equivalent SbF6 octahedra. The corner-sharing octahedra tilt angles range from 32–49°. There are two shorter (2.70 Å) and one longer (2.71 Å) Te–I bond lengths. There are one shorter (2.88 Å) and one longer (2.95 Å) Te–F bond lengths. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to one Te4+ and one F1- atom. The I–F bond length is 3.06 Å. In the second I1- site, I1- is bonded in a 2-coordinate geometry to one Te4+ and one F1- atom. The I–F bond length is 3.05 Å. In the third I1- site, I1- is bonded in a 1-coordinate geometry to one Te4+ and six F1- atoms. There are a spread of I–F bond distances ranging from 3.51–3.75 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Sb5+, one Te4+, and one I1- atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Sb5+ and one Te4+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Sb5+ and two I1- atoms. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ and two equivalent I1- atoms. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to one Sb5+ and two I1- atoms. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ and one I1- atom.},
doi = {10.17188/1268261},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Jul 15 00:00:00 EDT 2020},
month = {Wed Jul 15 00:00:00 EDT 2020}
}