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Title: Materials Data on BaMnGaF7 by Materials Project

Abstract

BaMnGaF7 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 2.74–3.31 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Mn–F bond distances ranging from 2.11–2.67 Å. In the second Mn2+ site, Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with four equivalent GaF6 octahedra. The corner-sharing octahedra tilt angles range from 48–58°. There are a spread of Mn–F bond distances ranging from 2.11–2.23 Å. Ga3+ is bonded to six F1- atoms to form GaF6 octahedra that share corners with two equivalent MnF6 octahedra. The corner-sharing octahedra tilt angles range from 48–58°. There are a spread of Ga–F bond distances ranging from 1.90–1.98 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Mn2+, and one Ga3+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+, one Mn2+, and one Ga3+more » atom. In the third F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+, one Mn2+, and one Ga3+ atom. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Ba2+ and two Mn2+ atoms. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+, one Mn2+, and one Ga3+ atom. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+, one Mn2+, and one Ga3+ atom. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one Ga3+ atom.« less

Publication Date:
Other Number(s):
mp-622203
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; BaMnGaF7; Ba-F-Ga-Mn
OSTI Identifier:
1278108
DOI:
10.17188/1278108

Citation Formats

The Materials Project. Materials Data on BaMnGaF7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1278108.
The Materials Project. Materials Data on BaMnGaF7 by Materials Project. United States. doi:10.17188/1278108.
The Materials Project. 2020. "Materials Data on BaMnGaF7 by Materials Project". United States. doi:10.17188/1278108. https://www.osti.gov/servlets/purl/1278108. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1278108,
title = {Materials Data on BaMnGaF7 by Materials Project},
author = {The Materials Project},
abstractNote = {BaMnGaF7 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 2.74–3.31 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Mn–F bond distances ranging from 2.11–2.67 Å. In the second Mn2+ site, Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with four equivalent GaF6 octahedra. The corner-sharing octahedra tilt angles range from 48–58°. There are a spread of Mn–F bond distances ranging from 2.11–2.23 Å. Ga3+ is bonded to six F1- atoms to form GaF6 octahedra that share corners with two equivalent MnF6 octahedra. The corner-sharing octahedra tilt angles range from 48–58°. There are a spread of Ga–F bond distances ranging from 1.90–1.98 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Mn2+, and one Ga3+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+, one Mn2+, and one Ga3+ atom. In the third F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+, one Mn2+, and one Ga3+ atom. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Ba2+ and two Mn2+ atoms. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+, one Mn2+, and one Ga3+ atom. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+, one Mn2+, and one Ga3+ atom. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one Ga3+ atom.},
doi = {10.17188/1278108},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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