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Title: Materials Data on MgCoF5 by Materials Project

Abstract

MgCoF5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg2+ is bonded to seven F1- atoms to form distorted MgF7 pentagonal bipyramids that share corners with four equivalent CoF6 octahedra, edges with two equivalent CoF6 octahedra, and edges with two equivalent MgF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 10–42°. There are a spread of Mg–F bond distances ranging from 1.95–2.45 Å. Co3+ is bonded to six F1- atoms to form CoF6 octahedra that share corners with two equivalent CoF6 octahedra, corners with four equivalent MgF7 pentagonal bipyramids, and edges with two equivalent MgF7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 45°. There are a spread of Co–F bond distances ranging from 1.85–2.00 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Mg2+ and one Co3+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Mg2+ and one Co3+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Mg2+ and one Co3+ atom. In the fourth F1- site, F1- is bonded in a linear geometry tomore » one Mg2+ and one Co3+ atom. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Mg2+ and two equivalent Co3+ atoms.« less

Publication Date:
Other Number(s):
mvc-3729
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; MgCoF5; Co-F-Mg
OSTI Identifier:
1320676
DOI:
https://doi.org/10.17188/1320676

Citation Formats

The Materials Project. Materials Data on MgCoF5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1320676.
The Materials Project. Materials Data on MgCoF5 by Materials Project. United States. doi:https://doi.org/10.17188/1320676
The Materials Project. 2020. "Materials Data on MgCoF5 by Materials Project". United States. doi:https://doi.org/10.17188/1320676. https://www.osti.gov/servlets/purl/1320676. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1320676,
title = {Materials Data on MgCoF5 by Materials Project},
author = {The Materials Project},
abstractNote = {MgCoF5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg2+ is bonded to seven F1- atoms to form distorted MgF7 pentagonal bipyramids that share corners with four equivalent CoF6 octahedra, edges with two equivalent CoF6 octahedra, and edges with two equivalent MgF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 10–42°. There are a spread of Mg–F bond distances ranging from 1.95–2.45 Å. Co3+ is bonded to six F1- atoms to form CoF6 octahedra that share corners with two equivalent CoF6 octahedra, corners with four equivalent MgF7 pentagonal bipyramids, and edges with two equivalent MgF7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 45°. There are a spread of Co–F bond distances ranging from 1.85–2.00 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Mg2+ and one Co3+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Mg2+ and one Co3+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Mg2+ and one Co3+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to one Mg2+ and one Co3+ atom. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Mg2+ and two equivalent Co3+ atoms.},
doi = {10.17188/1320676},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}