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Title: Materials Data on Ba2CaMnFe2F14 by Materials Project

Abstract

Ba2CaMnFe2F14 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Ba–F bond distances ranging from 2.72–3.28 Å. Ca2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Ca–F bond distances ranging from 2.26–2.65 Å. Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with four equivalent FeF6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Mn–F bond distances ranging from 2.10–2.23 Å. Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with two equivalent MnF6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Fe–F bond distances ranging from 1.93–2.02 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+, one Ca2+, and one Fe3+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one Fe3+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to twomore » equivalent Ba2+, one Ca2+, and one Fe3+ atom. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+, one Mn2+, and one Fe3+ atom. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Ba2+, one Ca2+, and one Mn2+ atom. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+, one Ca2+, and one Fe3+ atom. In the seventh F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+, one Mn2+, and one Fe3+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1214779
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; Ba2CaMnFe2F14; Ba-Ca-F-Fe-Mn
OSTI Identifier:
1758180
DOI:
https://doi.org/10.17188/1758180

Citation Formats

The Materials Project. Materials Data on Ba2CaMnFe2F14 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1758180.
The Materials Project. Materials Data on Ba2CaMnFe2F14 by Materials Project. United States. doi:https://doi.org/10.17188/1758180
The Materials Project. 2020. "Materials Data on Ba2CaMnFe2F14 by Materials Project". United States. doi:https://doi.org/10.17188/1758180. https://www.osti.gov/servlets/purl/1758180. Pub date:Thu Sep 03 00:00:00 EDT 2020
@article{osti_1758180,
title = {Materials Data on Ba2CaMnFe2F14 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba2CaMnFe2F14 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Ba–F bond distances ranging from 2.72–3.28 Å. Ca2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Ca–F bond distances ranging from 2.26–2.65 Å. Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with four equivalent FeF6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Mn–F bond distances ranging from 2.10–2.23 Å. Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with two equivalent MnF6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Fe–F bond distances ranging from 1.93–2.02 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+, one Ca2+, and one Fe3+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one Fe3+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Ca2+, and one Fe3+ atom. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+, one Mn2+, and one Fe3+ atom. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Ba2+, one Ca2+, and one Mn2+ atom. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+, one Ca2+, and one Fe3+ atom. In the seventh F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+, one Mn2+, and one Fe3+ atom.},
doi = {10.17188/1758180},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {9}
}