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

Title: Materials Data on CsMgInF6 by Materials Project

Abstract

CsMgInF6 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Cs1+ is bonded to six F1- atoms to form distorted CsF6 octahedra that share corners with six equivalent MgF6 octahedra and corners with six equivalent InF6 octahedra. The corner-sharing octahedra tilt angles range from 63–74°. There are a spread of Cs–F bond distances ranging from 3.29–3.35 Å. Mg2+ is bonded to six F1- atoms to form MgF6 octahedra that share corners with two equivalent MgF6 octahedra, corners with four equivalent InF6 octahedra, and corners with six equivalent CsF6 octahedra. The corner-sharing octahedra tilt angles range from 33–74°. There are two shorter (1.96 Å) and four longer (2.04 Å) Mg–F bond lengths. In3+ is bonded to six F1- atoms to form InF6 octahedra that share corners with two equivalent InF6 octahedra, corners with four equivalent MgF6 octahedra, and corners with six equivalent CsF6 octahedra. The corner-sharing octahedra tilt angles range from 43–74°. There are four shorter (2.08 Å) and two longer (2.15 Å) In–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+, one Mg2+, and one In3+ atom. In the second F1- site, F1-more » is bonded in a 3-coordinate geometry to one Cs1+ and two equivalent In3+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Cs1+ and two equivalent Mg2+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1225951
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; CsMgInF6; Cs-F-In-Mg
OSTI Identifier:
1751748
DOI:
https://doi.org/10.17188/1751748

Citation Formats

The Materials Project. Materials Data on CsMgInF6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1751748.
The Materials Project. Materials Data on CsMgInF6 by Materials Project. United States. doi:https://doi.org/10.17188/1751748
The Materials Project. 2020. "Materials Data on CsMgInF6 by Materials Project". United States. doi:https://doi.org/10.17188/1751748. https://www.osti.gov/servlets/purl/1751748. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1751748,
title = {Materials Data on CsMgInF6 by Materials Project},
author = {The Materials Project},
abstractNote = {CsMgInF6 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Cs1+ is bonded to six F1- atoms to form distorted CsF6 octahedra that share corners with six equivalent MgF6 octahedra and corners with six equivalent InF6 octahedra. The corner-sharing octahedra tilt angles range from 63–74°. There are a spread of Cs–F bond distances ranging from 3.29–3.35 Å. Mg2+ is bonded to six F1- atoms to form MgF6 octahedra that share corners with two equivalent MgF6 octahedra, corners with four equivalent InF6 octahedra, and corners with six equivalent CsF6 octahedra. The corner-sharing octahedra tilt angles range from 33–74°. There are two shorter (1.96 Å) and four longer (2.04 Å) Mg–F bond lengths. In3+ is bonded to six F1- atoms to form InF6 octahedra that share corners with two equivalent InF6 octahedra, corners with four equivalent MgF6 octahedra, and corners with six equivalent CsF6 octahedra. The corner-sharing octahedra tilt angles range from 43–74°. There are four shorter (2.08 Å) and two longer (2.15 Å) In–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+, one Mg2+, and one In3+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Cs1+ and two equivalent In3+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Cs1+ and two equivalent Mg2+ atoms.},
doi = {10.17188/1751748},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}