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Title: Materials Data on MnCrF5 by Materials Project

Abstract

CrMnF5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cr3+ is bonded to six F1- atoms to form CrF6 octahedra that share corners with two equivalent CrF6 octahedra, corners with four equivalent MnF7 pentagonal bipyramids, and edges with two equivalent MnF7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 36°. There are a spread of Cr–F bond distances ranging from 1.93–1.98 Å. Mn2+ is bonded to seven F1- atoms to form distorted MnF7 pentagonal bipyramids that share corners with four equivalent CrF6 octahedra, edges with two equivalent CrF6 octahedra, and edges with two equivalent MnF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 7–37°. There are a spread of Mn–F bond distances ranging from 2.05–2.46 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to one Cr3+ and one Mn2+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Cr3+ and one Mn2+ atom. In the third F1- site, F1- is bonded in a 3-coordinate geometry to one Cr3+ and two equivalent Mn2+ atoms.

Publication Date:
Other Number(s):
mp-555156
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; MnCrF5; Cr-F-Mn
OSTI Identifier:
1268664
DOI:
10.17188/1268664

Citation Formats

The Materials Project. Materials Data on MnCrF5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1268664.
The Materials Project. Materials Data on MnCrF5 by Materials Project. United States. doi:10.17188/1268664.
The Materials Project. 2020. "Materials Data on MnCrF5 by Materials Project". United States. doi:10.17188/1268664. https://www.osti.gov/servlets/purl/1268664. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1268664,
title = {Materials Data on MnCrF5 by Materials Project},
author = {The Materials Project},
abstractNote = {CrMnF5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cr3+ is bonded to six F1- atoms to form CrF6 octahedra that share corners with two equivalent CrF6 octahedra, corners with four equivalent MnF7 pentagonal bipyramids, and edges with two equivalent MnF7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 36°. There are a spread of Cr–F bond distances ranging from 1.93–1.98 Å. Mn2+ is bonded to seven F1- atoms to form distorted MnF7 pentagonal bipyramids that share corners with four equivalent CrF6 octahedra, edges with two equivalent CrF6 octahedra, and edges with two equivalent MnF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 7–37°. There are a spread of Mn–F bond distances ranging from 2.05–2.46 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to one Cr3+ and one Mn2+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Cr3+ and one Mn2+ atom. In the third F1- site, F1- is bonded in a 3-coordinate geometry to one Cr3+ and two equivalent Mn2+ atoms.},
doi = {10.17188/1268664},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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