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Title: Materials Data on CsMgI3 by Materials Project

Abstract

CsMgI3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent I1- atoms to form CsI12 cuboctahedra that share corners with six equivalent CsI12 cuboctahedra, corners with six equivalent MgI6 octahedra, faces with eight equivalent CsI12 cuboctahedra, and faces with six equivalent MgI6 octahedra. The corner-sharing octahedral tilt angles are 18°. There are six shorter (4.19 Å) and six longer (4.34 Å) Cs–I bond lengths. Mg2+ is bonded to six equivalent I1- atoms to form MgI6 octahedra that share corners with six equivalent CsI12 cuboctahedra, faces with six equivalent CsI12 cuboctahedra, and faces with two equivalent MgI6 octahedra. All Mg–I bond lengths are 2.95 Å. I1- is bonded in a 6-coordinate geometry to four equivalent Cs1+ and two equivalent Mg2+ atoms.

Publication Date:
Other Number(s):
mp-29751
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; CsMgI3; Cs-I-Mg
OSTI Identifier:
1204218
DOI:
https://doi.org/10.17188/1204218

Citation Formats

The Materials Project. Materials Data on CsMgI3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1204218.
The Materials Project. Materials Data on CsMgI3 by Materials Project. United States. doi:https://doi.org/10.17188/1204218
The Materials Project. 2020. "Materials Data on CsMgI3 by Materials Project". United States. doi:https://doi.org/10.17188/1204218. https://www.osti.gov/servlets/purl/1204218. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1204218,
title = {Materials Data on CsMgI3 by Materials Project},
author = {The Materials Project},
abstractNote = {CsMgI3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent I1- atoms to form CsI12 cuboctahedra that share corners with six equivalent CsI12 cuboctahedra, corners with six equivalent MgI6 octahedra, faces with eight equivalent CsI12 cuboctahedra, and faces with six equivalent MgI6 octahedra. The corner-sharing octahedral tilt angles are 18°. There are six shorter (4.19 Å) and six longer (4.34 Å) Cs–I bond lengths. Mg2+ is bonded to six equivalent I1- atoms to form MgI6 octahedra that share corners with six equivalent CsI12 cuboctahedra, faces with six equivalent CsI12 cuboctahedra, and faces with two equivalent MgI6 octahedra. All Mg–I bond lengths are 2.95 Å. I1- is bonded in a 6-coordinate geometry to four equivalent Cs1+ and two equivalent Mg2+ atoms.},
doi = {10.17188/1204218},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}