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Title: Materials Data on MgMnF5 by Materials Project

Abstract

MgMnF5 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 MnF6 octahedra, an edgeedge with one MgF6 octahedra, and an edgeedge with one MnF6 octahedra. The corner-sharing octahedra tilt angles range from 11–55°. There are a spread of Mg–F bond distances ranging from 1.98–2.24 Å. Mn3+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with two equivalent MnF6 octahedra, corners with five equivalent MgF6 octahedra, and an edgeedge with one MgF6 octahedra. The corner-sharing octahedra tilt angles range from 11–55°. There are a spread of Mn–F bond distances ranging from 1.84–2.18 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 Mn3+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Mg2+ and one Mn3+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Mg2+ and one Mn3+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to one Mg2+more » and one Mn3+ atom. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Mg2+ and two equivalent Mn3+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mvc-3737
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; MgMnF5; F-Mg-Mn
OSTI Identifier:
1320683
DOI:
https://doi.org/10.17188/1320683

Citation Formats

The Materials Project. Materials Data on MgMnF5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1320683.
The Materials Project. Materials Data on MgMnF5 by Materials Project. United States. doi:https://doi.org/10.17188/1320683
The Materials Project. 2020. "Materials Data on MgMnF5 by Materials Project". United States. doi:https://doi.org/10.17188/1320683. https://www.osti.gov/servlets/purl/1320683. Pub date:Mon Aug 03 00:00:00 EDT 2020
@article{osti_1320683,
title = {Materials Data on MgMnF5 by Materials Project},
author = {The Materials Project},
abstractNote = {MgMnF5 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 MnF6 octahedra, an edgeedge with one MgF6 octahedra, and an edgeedge with one MnF6 octahedra. The corner-sharing octahedra tilt angles range from 11–55°. There are a spread of Mg–F bond distances ranging from 1.98–2.24 Å. Mn3+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with two equivalent MnF6 octahedra, corners with five equivalent MgF6 octahedra, and an edgeedge with one MgF6 octahedra. The corner-sharing octahedra tilt angles range from 11–55°. There are a spread of Mn–F bond distances ranging from 1.84–2.18 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 Mn3+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Mg2+ and one Mn3+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Mg2+ and one Mn3+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to one Mg2+ and one Mn3+ atom. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Mg2+ and two equivalent Mn3+ atoms.},
doi = {10.17188/1320683},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {8}
}