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Title: Materials Data on CsMnCuF6 by Materials Project

Abstract

CsMnCuF6 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Cs1+ is bonded to six F1- atoms to form distorted CsF6 octahedra that share corners with six equivalent MnF6 octahedra and corners with six equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 68–70°. There are a spread of Cs–F bond distances ranging from 3.19–3.25 Å. Mn3+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with two equivalent MnF6 octahedra, corners with four equivalent CuF6 octahedra, and corners with six equivalent CsF6 octahedra. The corner-sharing octahedra tilt angles range from 42–70°. There is four shorter (1.90 Å) and two longer (2.09 Å) Mn–F bond length. Cu2+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with two equivalent CuF6 octahedra, corners with four equivalent MnF6 octahedra, and corners with six equivalent CsF6 octahedra. The corner-sharing octahedra tilt angles range from 42–69°. There are two shorter (1.93 Å) and four longer (2.10 Å) Cu–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Mn3+ atoms. In the second F1- site, F1- ismore » bonded in a distorted bent 150 degrees geometry to one Cs1+ and two equivalent Cu2+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+, one Mn3+, and one Cu2+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1228881
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; CsMnCuF6; Cs-Cu-F-Mn
OSTI Identifier:
1680905
DOI:
https://doi.org/10.17188/1680905

Citation Formats

The Materials Project. Materials Data on CsMnCuF6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1680905.
The Materials Project. Materials Data on CsMnCuF6 by Materials Project. United States. doi:https://doi.org/10.17188/1680905
The Materials Project. 2020. "Materials Data on CsMnCuF6 by Materials Project". United States. doi:https://doi.org/10.17188/1680905. https://www.osti.gov/servlets/purl/1680905. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1680905,
title = {Materials Data on CsMnCuF6 by Materials Project},
author = {The Materials Project},
abstractNote = {CsMnCuF6 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Cs1+ is bonded to six F1- atoms to form distorted CsF6 octahedra that share corners with six equivalent MnF6 octahedra and corners with six equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 68–70°. There are a spread of Cs–F bond distances ranging from 3.19–3.25 Å. Mn3+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with two equivalent MnF6 octahedra, corners with four equivalent CuF6 octahedra, and corners with six equivalent CsF6 octahedra. The corner-sharing octahedra tilt angles range from 42–70°. There is four shorter (1.90 Å) and two longer (2.09 Å) Mn–F bond length. Cu2+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with two equivalent CuF6 octahedra, corners with four equivalent MnF6 octahedra, and corners with six equivalent CsF6 octahedra. The corner-sharing octahedra tilt angles range from 42–69°. There are two shorter (1.93 Å) and four longer (2.10 Å) Cu–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Mn3+ atoms. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two equivalent Cu2+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+, one Mn3+, and one Cu2+ atom.},
doi = {10.17188/1680905},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}