DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on BaMgF4 by Materials Project

Abstract

BaMgF4 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 2.65–3.09 Å. Mg2+ is bonded to six F1- atoms to form corner-sharing MgF6 octahedra. The corner-sharing octahedra tilt angles range from 6–32°. There are a spread of Mg–F bond distances ranging from 1.97–2.09 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to one Ba2+ and two equivalent Mg2+ atoms. In the second F1- site, F1- is bonded in a 1-coordinate geometry to three equivalent Ba2+ and one Mg2+ atom. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and two equivalent Mg2+ atoms. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to three equivalent Ba2+ and one Mg2+ atom.

Authors:
Publication Date:
Other Number(s):
mp-14568
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; BaMgF4; Ba-F-Mg
OSTI Identifier:
1190732
DOI:
https://doi.org/10.17188/1190732

Citation Formats

The Materials Project. Materials Data on BaMgF4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1190732.
The Materials Project. Materials Data on BaMgF4 by Materials Project. United States. doi:https://doi.org/10.17188/1190732
The Materials Project. 2020. "Materials Data on BaMgF4 by Materials Project". United States. doi:https://doi.org/10.17188/1190732. https://www.osti.gov/servlets/purl/1190732. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1190732,
title = {Materials Data on BaMgF4 by Materials Project},
author = {The Materials Project},
abstractNote = {BaMgF4 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 2.65–3.09 Å. Mg2+ is bonded to six F1- atoms to form corner-sharing MgF6 octahedra. The corner-sharing octahedra tilt angles range from 6–32°. There are a spread of Mg–F bond distances ranging from 1.97–2.09 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to one Ba2+ and two equivalent Mg2+ atoms. In the second F1- site, F1- is bonded in a 1-coordinate geometry to three equivalent Ba2+ and one Mg2+ atom. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and two equivalent Mg2+ atoms. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to three equivalent Ba2+ and one Mg2+ atom.},
doi = {10.17188/1190732},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}