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Title: Materials Data on MgBiF5 by Materials Project

Abstract

MgBiF5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg2+ is bonded to six F1- atoms to form distorted MgF6 octahedra that share corners with five equivalent BiF6 octahedra, an edgeedge with one MgF6 octahedra, and an edgeedge with one BiF6 octahedra. The corner-sharing octahedra tilt angles range from 10–50°. There are a spread of Mg–F bond distances ranging from 1.95–2.26 Å. Bi3+ is bonded to six F1- atoms to form distorted BiF6 octahedra that share corners with two equivalent BiF6 octahedra, corners with five equivalent MgF6 octahedra, and an edgeedge with one MgF6 octahedra. The corner-sharing octahedra tilt angles range from 10–54°. There are a spread of Bi–F bond distances ranging from 2.21–2.46 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Mg2+ and one Bi3+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Mg2+ and one Bi3+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Mg2+ and one Bi3+ atom. In the fourth F1- site, F1- is bonded in a distorted linear geometry tomore » one Mg2+ and one Bi3+ atom. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Mg2+ and two equivalent Bi3+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mvc-3430
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; MgBiF5; Bi-F-Mg
OSTI Identifier:
1320570
DOI:
https://doi.org/10.17188/1320570

Citation Formats

The Materials Project. Materials Data on MgBiF5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1320570.
The Materials Project. Materials Data on MgBiF5 by Materials Project. United States. doi:https://doi.org/10.17188/1320570
The Materials Project. 2020. "Materials Data on MgBiF5 by Materials Project". United States. doi:https://doi.org/10.17188/1320570. https://www.osti.gov/servlets/purl/1320570. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1320570,
title = {Materials Data on MgBiF5 by Materials Project},
author = {The Materials Project},
abstractNote = {MgBiF5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg2+ is bonded to six F1- atoms to form distorted MgF6 octahedra that share corners with five equivalent BiF6 octahedra, an edgeedge with one MgF6 octahedra, and an edgeedge with one BiF6 octahedra. The corner-sharing octahedra tilt angles range from 10–50°. There are a spread of Mg–F bond distances ranging from 1.95–2.26 Å. Bi3+ is bonded to six F1- atoms to form distorted BiF6 octahedra that share corners with two equivalent BiF6 octahedra, corners with five equivalent MgF6 octahedra, and an edgeedge with one MgF6 octahedra. The corner-sharing octahedra tilt angles range from 10–54°. There are a spread of Bi–F bond distances ranging from 2.21–2.46 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Mg2+ and one Bi3+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Mg2+ and one Bi3+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Mg2+ and one Bi3+ atom. In the fourth F1- site, F1- is bonded in a distorted linear geometry to one Mg2+ and one Bi3+ atom. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Mg2+ and two equivalent Bi3+ atoms.},
doi = {10.17188/1320570},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}