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Title: Materials Data on CsMnMo(OF)3 by Materials Project

Abstract

CsMnMoO3F3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs1+ is bonded in a 3-coordinate geometry to three F1- atoms. There are two shorter (3.04 Å) and one longer (3.20 Å) Cs–F bond lengths. Mo6+ is bonded to four O2- and two equivalent F1- atoms to form MoO4F2 octahedra that share corners with two equivalent MoO4F2 octahedra and corners with four equivalent MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 31–49°. There is two shorter (1.84 Å) and two longer (1.94 Å) Mo–O bond length. Both Mo–F bond lengths are 2.02 Å. Mn2+ is bonded to two equivalent O2- and four F1- atoms to form MnO2F4 octahedra that share corners with two equivalent MnO2F4 octahedra and corners with four equivalent MoO4F2 octahedra. The corner-sharing octahedra tilt angles range from 34–49°. Both Mn–O bond lengths are 2.08 Å. There are two shorter (2.12 Å) and two longer (2.23 Å) Mn–F bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Mo6+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Mn2+more » atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one Cs1+, one Mo6+, and one Mn2+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Mn2+ atoms.« less

Publication Date:
Other Number(s):
mp-699398
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; CsMnMo(OF)3; Cs-F-Mn-Mo-O
OSTI Identifier:
1285492
DOI:
10.17188/1285492

Citation Formats

The Materials Project. Materials Data on CsMnMo(OF)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1285492.
The Materials Project. Materials Data on CsMnMo(OF)3 by Materials Project. United States. doi:10.17188/1285492.
The Materials Project. 2020. "Materials Data on CsMnMo(OF)3 by Materials Project". United States. doi:10.17188/1285492. https://www.osti.gov/servlets/purl/1285492. Pub date:Mon Aug 03 00:00:00 EDT 2020
@article{osti_1285492,
title = {Materials Data on CsMnMo(OF)3 by Materials Project},
author = {The Materials Project},
abstractNote = {CsMnMoO3F3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs1+ is bonded in a 3-coordinate geometry to three F1- atoms. There are two shorter (3.04 Å) and one longer (3.20 Å) Cs–F bond lengths. Mo6+ is bonded to four O2- and two equivalent F1- atoms to form MoO4F2 octahedra that share corners with two equivalent MoO4F2 octahedra and corners with four equivalent MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 31–49°. There is two shorter (1.84 Å) and two longer (1.94 Å) Mo–O bond length. Both Mo–F bond lengths are 2.02 Å. Mn2+ is bonded to two equivalent O2- and four F1- atoms to form MnO2F4 octahedra that share corners with two equivalent MnO2F4 octahedra and corners with four equivalent MoO4F2 octahedra. The corner-sharing octahedra tilt angles range from 34–49°. Both Mn–O bond lengths are 2.08 Å. There are two shorter (2.12 Å) and two longer (2.23 Å) Mn–F bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Mo6+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Mn2+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one Cs1+, one Mo6+, and one Mn2+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Mn2+ atoms.},
doi = {10.17188/1285492},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {8}
}

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