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Title: Materials Data on MnVO2F5 by Materials Project

Abstract

VMnO2F5 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. V5+ is bonded to six F1- atoms to form VF6 octahedra that share corners with two equivalent VF6 octahedra and corners with four equivalent MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 36–40°. There is four shorter (1.86 Å) and two longer (1.96 Å) V–F bond length. Mn4+ is bonded to two equivalent O2- and four equivalent F1- atoms to form MnO2F4 octahedra that share corners with four equivalent VF6 octahedra. The corner-sharing octahedral tilt angles are 40°. Both Mn–O bond lengths are 1.67 Å. All Mn–F bond lengths are 2.15 Å. O2- is bonded in a single-bond geometry to one Mn4+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one V5+ and one Mn4+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent V5+ atoms.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-1210967
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; MnVO2F5; F-Mn-O-V
OSTI Identifier:
1672982
DOI:
10.17188/1672982

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on MnVO2F5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1672982.
Persson, Kristin, & Project, Materials. Materials Data on MnVO2F5 by Materials Project. United States. doi:10.17188/1672982.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on MnVO2F5 by Materials Project". United States. doi:10.17188/1672982. https://www.osti.gov/servlets/purl/1672982. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1672982,
title = {Materials Data on MnVO2F5 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {VMnO2F5 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. V5+ is bonded to six F1- atoms to form VF6 octahedra that share corners with two equivalent VF6 octahedra and corners with four equivalent MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 36–40°. There is four shorter (1.86 Å) and two longer (1.96 Å) V–F bond length. Mn4+ is bonded to two equivalent O2- and four equivalent F1- atoms to form MnO2F4 octahedra that share corners with four equivalent VF6 octahedra. The corner-sharing octahedral tilt angles are 40°. Both Mn–O bond lengths are 1.67 Å. All Mn–F bond lengths are 2.15 Å. O2- is bonded in a single-bond geometry to one Mn4+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one V5+ and one Mn4+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent V5+ atoms.},
doi = {10.17188/1672982},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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