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Title: Materials Data on AsXe2BrOF12 by Materials Project

Abstract

Xe2OBrF6AsF6 is alpha carbon monoxide-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four AsF6 clusters and four Xe2OBrF6 clusters. In each AsF6 cluster, As is bonded in an octahedral geometry to six F atoms. There are a spread of As–F bond distances ranging from 1.76–1.81 Å. There are six inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one As atom. In the second F site, F is bonded in a single-bond geometry to one As atom. In the third F site, F is bonded in a single-bond geometry to one As atom. In the fourth F site, F is bonded in a single-bond geometry to one As atom. In the fifth F site, F is bonded in a single-bond geometry to one As atom. In the sixth F site, F is bonded in a single-bond geometry to one As atom. In each Xe2OBrF6 cluster, there are two inequivalent Xe sites. In the first Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.05 Å) and one longer (2.15 Å) Xe–F bond lengths. In the secondmore » Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.04 Å) and one longer (2.15 Å) Xe–F bond lengths. O is bonded in a single-bond geometry to one Br atom. The O–Br bond length is 1.59 Å. Br is bonded in a distorted square pyramidal geometry to one O and four F atoms. There are a spread of Br–F bond distances ranging from 1.80–2.32 Å. There are six inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Xe atom. In the second F site, F is bonded in a single-bond geometry to one Br atom. In the third F site, F is bonded in a distorted bent 150 degrees geometry to one Xe and one Br atom. In the fourth F site, F is bonded in a bent 150 degrees geometry to one Xe and one Br atom. In the fifth F site, F is bonded in a single-bond geometry to one Xe atom. In the sixth F site, F is bonded in a single-bond geometry to one Br atom.« less

Publication Date:
Other Number(s):
mp-1199259
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; AsXe2BrOF12; As-Br-F-O-Xe
OSTI Identifier:
1728939
DOI:
https://doi.org/10.17188/1728939

Citation Formats

The Materials Project. Materials Data on AsXe2BrOF12 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1728939.
The Materials Project. Materials Data on AsXe2BrOF12 by Materials Project. United States. doi:https://doi.org/10.17188/1728939
The Materials Project. 2019. "Materials Data on AsXe2BrOF12 by Materials Project". United States. doi:https://doi.org/10.17188/1728939. https://www.osti.gov/servlets/purl/1728939. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1728939,
title = {Materials Data on AsXe2BrOF12 by Materials Project},
author = {The Materials Project},
abstractNote = {Xe2OBrF6AsF6 is alpha carbon monoxide-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four AsF6 clusters and four Xe2OBrF6 clusters. In each AsF6 cluster, As is bonded in an octahedral geometry to six F atoms. There are a spread of As–F bond distances ranging from 1.76–1.81 Å. There are six inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one As atom. In the second F site, F is bonded in a single-bond geometry to one As atom. In the third F site, F is bonded in a single-bond geometry to one As atom. In the fourth F site, F is bonded in a single-bond geometry to one As atom. In the fifth F site, F is bonded in a single-bond geometry to one As atom. In the sixth F site, F is bonded in a single-bond geometry to one As atom. In each Xe2OBrF6 cluster, there are two inequivalent Xe sites. In the first Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.05 Å) and one longer (2.15 Å) Xe–F bond lengths. In the second Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.04 Å) and one longer (2.15 Å) Xe–F bond lengths. O is bonded in a single-bond geometry to one Br atom. The O–Br bond length is 1.59 Å. Br is bonded in a distorted square pyramidal geometry to one O and four F atoms. There are a spread of Br–F bond distances ranging from 1.80–2.32 Å. There are six inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Xe atom. In the second F site, F is bonded in a single-bond geometry to one Br atom. In the third F site, F is bonded in a distorted bent 150 degrees geometry to one Xe and one Br atom. In the fourth F site, F is bonded in a bent 150 degrees geometry to one Xe and one Br atom. In the fifth F site, F is bonded in a single-bond geometry to one Xe atom. In the sixth F site, F is bonded in a single-bond geometry to one Br atom.},
doi = {10.17188/1728939},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}