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Title: Materials Data on TeAs(BrF2)3 by Materials Project

Abstract

AsTe(BrF2)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. As5+ is bonded to six F1- atoms to form AsF6 octahedra that share corners with three equivalent TeBr3F3 octahedra. The corner-sharing octahedra tilt angles range from 35–54°. There are a spread of As–F bond distances ranging from 1.76–1.80 Å. Te4+ is bonded to three Br1- and three F1- atoms to form distorted TeBr3F3 octahedra that share corners with three equivalent AsF6 octahedra. The corner-sharing octahedra tilt angles range from 35–54°. There are one shorter (2.47 Å) and two longer (2.48 Å) Te–Br bond lengths. There are a spread of Te–F bond distances ranging from 2.77–2.98 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to one Te4+ atom. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to one Te4+ and one F1- atom. The Br–F bond length is 3.12 Å. In the third Br1- site, Br1- is bonded in a 1-coordinate geometry to one Te4+ and one F1- atom. The Br–F bond length is 3.14 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bondmore » geometry to one As5+ and one Br1- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As5+ and one Br1- atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one As5+ and one Te4+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one As5+ and one Te4+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As5+ and one Te4+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-557570
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; TeAs(BrF2)3; As-Br-F-Te
OSTI Identifier:
1269898
DOI:
10.17188/1269898

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on TeAs(BrF2)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1269898.
Persson, Kristin, & Project, Materials. Materials Data on TeAs(BrF2)3 by Materials Project. United States. doi:10.17188/1269898.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on TeAs(BrF2)3 by Materials Project". United States. doi:10.17188/1269898. https://www.osti.gov/servlets/purl/1269898. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1269898,
title = {Materials Data on TeAs(BrF2)3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {AsTe(BrF2)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. As5+ is bonded to six F1- atoms to form AsF6 octahedra that share corners with three equivalent TeBr3F3 octahedra. The corner-sharing octahedra tilt angles range from 35–54°. There are a spread of As–F bond distances ranging from 1.76–1.80 Å. Te4+ is bonded to three Br1- and three F1- atoms to form distorted TeBr3F3 octahedra that share corners with three equivalent AsF6 octahedra. The corner-sharing octahedra tilt angles range from 35–54°. There are one shorter (2.47 Å) and two longer (2.48 Å) Te–Br bond lengths. There are a spread of Te–F bond distances ranging from 2.77–2.98 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to one Te4+ atom. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to one Te4+ and one F1- atom. The Br–F bond length is 3.12 Å. In the third Br1- site, Br1- is bonded in a 1-coordinate geometry to one Te4+ and one F1- atom. The Br–F bond length is 3.14 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As5+ and one Br1- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As5+ and one Br1- atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one As5+ and one Te4+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one As5+ and one Te4+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As5+ and one Te4+ atom.},
doi = {10.17188/1269898},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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