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Title: Materials Data on CsMoO2F3 by Materials Project

Abstract

CsMoO2F3 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to two equivalent O2- and six equivalent F1- atoms. Both Cs–O bond lengths are 3.19 Å. There are four shorter (3.25 Å) and two longer (3.40 Å) Cs–F bond lengths. Mo6+ is bonded to two equivalent O2- and four F1- atoms to form distorted corner-sharing MoO2F4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Mo–O bond lengths are 1.73 Å. There are two shorter (1.95 Å) and two longer (2.18 Å) Mo–F bond lengths. O2- is bonded in a single-bond geometry to one Cs1+ and one Mo6+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two equivalent Mo6+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one Mo6+ atom.

Authors:
Publication Date:
Other Number(s):
mp-1104015
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; CsMoO2F3; Cs-F-Mo-O
OSTI Identifier:
1732057
DOI:
https://doi.org/10.17188/1732057

Citation Formats

The Materials Project. Materials Data on CsMoO2F3 by Materials Project. United States: N. p., 2018. Web. doi:10.17188/1732057.
The Materials Project. Materials Data on CsMoO2F3 by Materials Project. United States. doi:https://doi.org/10.17188/1732057
The Materials Project. 2018. "Materials Data on CsMoO2F3 by Materials Project". United States. doi:https://doi.org/10.17188/1732057. https://www.osti.gov/servlets/purl/1732057. Pub date:Wed Jul 18 00:00:00 EDT 2018
@article{osti_1732057,
title = {Materials Data on CsMoO2F3 by Materials Project},
author = {The Materials Project},
abstractNote = {CsMoO2F3 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to two equivalent O2- and six equivalent F1- atoms. Both Cs–O bond lengths are 3.19 Å. There are four shorter (3.25 Å) and two longer (3.40 Å) Cs–F bond lengths. Mo6+ is bonded to two equivalent O2- and four F1- atoms to form distorted corner-sharing MoO2F4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Mo–O bond lengths are 1.73 Å. There are two shorter (1.95 Å) and two longer (2.18 Å) Mo–F bond lengths. O2- is bonded in a single-bond geometry to one Cs1+ and one Mo6+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two equivalent Mo6+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one Mo6+ atom.},
doi = {10.17188/1732057},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2018},
month = {7}
}