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Title: Materials Data on CaMnF5 by Materials Project

Abstract

CaMnF5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ca2+ is bonded to seven F1- atoms to form CaF7 pentagonal bipyramids that share corners with four equivalent MnF6 octahedra, edges with two equivalent MnF6 octahedra, and edges with two equivalent CaF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 2–38°. There are a spread of Ca–F bond distances ranging from 2.25–2.53 Å. Mn3+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with two equivalent MnF6 octahedra, corners with four equivalent CaF7 pentagonal bipyramids, and edges with two equivalent CaF7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 35°. There are a spread of Mn–F bond distances ranging from 1.86–2.10 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and two equivalent Mn3+ atoms. In the second F1- site, F1- is bonded in a linear geometry to one Ca2+ and one Mn3+ atom. In the third F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Mn3+ atom.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-557426
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; CaMnF5; Ca-F-Mn
OSTI Identifier:
1269836
DOI:
10.17188/1269836

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on CaMnF5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1269836.
Persson, Kristin, & Project, Materials. Materials Data on CaMnF5 by Materials Project. United States. doi:10.17188/1269836.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on CaMnF5 by Materials Project". United States. doi:10.17188/1269836. https://www.osti.gov/servlets/purl/1269836. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1269836,
title = {Materials Data on CaMnF5 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {CaMnF5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ca2+ is bonded to seven F1- atoms to form CaF7 pentagonal bipyramids that share corners with four equivalent MnF6 octahedra, edges with two equivalent MnF6 octahedra, and edges with two equivalent CaF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 2–38°. There are a spread of Ca–F bond distances ranging from 2.25–2.53 Å. Mn3+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with two equivalent MnF6 octahedra, corners with four equivalent CaF7 pentagonal bipyramids, and edges with two equivalent CaF7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 35°. There are a spread of Mn–F bond distances ranging from 1.86–2.10 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and two equivalent Mn3+ atoms. In the second F1- site, F1- is bonded in a linear geometry to one Ca2+ and one Mn3+ atom. In the third F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Mn3+ atom.},
doi = {10.17188/1269836},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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