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Title: Materials Data on BaMnF4 by Materials Project

Abstract

BaMnF4 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Ba–F bond distances ranging from 2.65–3.08 Å. Mn2+ is bonded to six F1- atoms to form corner-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 9–44°. There are a spread of Mn–F bond distances ranging from 2.10–2.21 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted T-shaped geometry to one Ba2+ and two equivalent Mn2+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Mn2+ atoms. In the third F1- site, F1- is bonded in a 4-coordinate geometry to three equivalent Ba2+ and one Mn2+ atom. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to three equivalent Ba2+ and one Mn2+ atom.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-556850
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; BaMnF4; Ba-F-Mn
OSTI Identifier:
1269572
DOI:
10.17188/1269572

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on BaMnF4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1269572.
Persson, Kristin, & Project, Materials. Materials Data on BaMnF4 by Materials Project. United States. doi:10.17188/1269572.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on BaMnF4 by Materials Project". United States. doi:10.17188/1269572. https://www.osti.gov/servlets/purl/1269572. Pub date:Mon Aug 03 00:00:00 EDT 2020
@article{osti_1269572,
title = {Materials Data on BaMnF4 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {BaMnF4 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Ba–F bond distances ranging from 2.65–3.08 Å. Mn2+ is bonded to six F1- atoms to form corner-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 9–44°. There are a spread of Mn–F bond distances ranging from 2.10–2.21 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted T-shaped geometry to one Ba2+ and two equivalent Mn2+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Mn2+ atoms. In the third F1- site, F1- is bonded in a 4-coordinate geometry to three equivalent Ba2+ and one Mn2+ atom. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to three equivalent Ba2+ and one Mn2+ atom.},
doi = {10.17188/1269572},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {8}
}

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