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Title: Materials Data on CsXe3O3F13 by Materials Project

Abstract

Xe3CsO3F13 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Xe is bonded to one O and five F atoms to form XeOF5 square pyramids that share corners with four CsF12 cuboctahedra and corners with two equivalent XeOF5 square pyramids. The Xe–O bond length is 1.84 Å. There are a spread of Xe–F bond distances ranging from 2.04–2.72 Å. There are two inequivalent Cs sites. In the first Cs site, Cs is bonded to twelve F atoms to form CsF12 cuboctahedra that share corners with twelve equivalent XeOF5 square pyramids. There are six shorter (3.20 Å) and six longer (3.25 Å) Cs–F bond lengths. In the second Cs site, Cs is bonded to twelve F atoms to form CsF12 cuboctahedra that share corners with twelve equivalent XeOF5 square pyramids. There are six shorter (3.11 Å) and six longer (3.28 Å) Cs–F bond lengths. O is bonded in a single-bond geometry to one Xe atom. There are five inequivalent F sites. In the first F site, F is bonded in a distorted trigonal planar geometry to three equivalent Xe atoms. In the second F site, F is bonded in a distorted single-bond geometry to one Xe and one Csmore » atom. In the third F site, F is bonded in a distorted single-bond geometry to one Xe and one Cs atom. In the fourth F site, F is bonded in a distorted bent 150 degrees geometry to one Xe and one Cs atom. In the fifth F site, F is bonded in a distorted bent 150 degrees geometry to one Xe and one Cs atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-651768
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; CsXe3O3F13; Cs-F-O-Xe
OSTI Identifier:
1281099
DOI:
10.17188/1281099

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on CsXe3O3F13 by Materials Project. United States: N. p., 2014. Web. doi:10.17188/1281099.
Persson, Kristin, & Project, Materials. Materials Data on CsXe3O3F13 by Materials Project. United States. doi:10.17188/1281099.
Persson, Kristin, and Project, Materials. 2014. "Materials Data on CsXe3O3F13 by Materials Project". United States. doi:10.17188/1281099. https://www.osti.gov/servlets/purl/1281099. Pub date:Mon Jun 02 00:00:00 EDT 2014
@article{osti_1281099,
title = {Materials Data on CsXe3O3F13 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Xe3CsO3F13 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Xe is bonded to one O and five F atoms to form XeOF5 square pyramids that share corners with four CsF12 cuboctahedra and corners with two equivalent XeOF5 square pyramids. The Xe–O bond length is 1.84 Å. There are a spread of Xe–F bond distances ranging from 2.04–2.72 Å. There are two inequivalent Cs sites. In the first Cs site, Cs is bonded to twelve F atoms to form CsF12 cuboctahedra that share corners with twelve equivalent XeOF5 square pyramids. There are six shorter (3.20 Å) and six longer (3.25 Å) Cs–F bond lengths. In the second Cs site, Cs is bonded to twelve F atoms to form CsF12 cuboctahedra that share corners with twelve equivalent XeOF5 square pyramids. There are six shorter (3.11 Å) and six longer (3.28 Å) Cs–F bond lengths. O is bonded in a single-bond geometry to one Xe atom. There are five inequivalent F sites. In the first F site, F is bonded in a distorted trigonal planar geometry to three equivalent Xe atoms. In the second F site, F is bonded in a distorted single-bond geometry to one Xe and one Cs atom. In the third F site, F is bonded in a distorted single-bond geometry to one Xe and one Cs atom. In the fourth F site, F is bonded in a distorted bent 150 degrees geometry to one Xe and one Cs atom. In the fifth F site, F is bonded in a distorted bent 150 degrees geometry to one Xe and one Cs atom.},
doi = {10.17188/1281099},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2014},
month = {6}
}

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