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Title: Materials Data on CsMgBr3 by Materials Project

Abstract

CsMgBr3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Br1- atoms to form CsBr12 cuboctahedra that share corners with six equivalent CsBr12 cuboctahedra, corners with six equivalent MgBr6 octahedra, faces with eight equivalent CsBr12 cuboctahedra, and faces with six equivalent MgBr6 octahedra. The corner-sharing octahedral tilt angles are 16°. There are six shorter (3.91 Å) and six longer (4.08 Å) Cs–Br bond lengths. Mg2+ is bonded to six equivalent Br1- atoms to form MgBr6 octahedra that share corners with six equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, and faces with two equivalent MgBr6 octahedra. All Mg–Br bond lengths are 2.70 Å. Br1- is bonded in a 6-coordinate geometry to four equivalent Cs1+ and two equivalent Mg2+ atoms.

Authors:
Publication Date:
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)
Contributing Org.:
MIT; UC Berkeley; Duke; U Louvain
OSTI Identifier:
1204217
Report Number(s):
mp-29750
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Resource Type:
Data
Resource Relation:
Related Information: https://materialsproject.org/citing
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; crystal structure; CsMgBr3; Br-Cs-Mg

Citation Formats

The Materials Project. Materials Data on CsMgBr3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1204217.
The Materials Project. Materials Data on CsMgBr3 by Materials Project. United States. https://doi.org/10.17188/1204217
The Materials Project. 2020. "Materials Data on CsMgBr3 by Materials Project". United States. https://doi.org/10.17188/1204217. https://www.osti.gov/servlets/purl/1204217.
@article{osti_1204217,
title = {Materials Data on CsMgBr3 by Materials Project},
author = {The Materials Project},
abstractNote = {CsMgBr3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Br1- atoms to form CsBr12 cuboctahedra that share corners with six equivalent CsBr12 cuboctahedra, corners with six equivalent MgBr6 octahedra, faces with eight equivalent CsBr12 cuboctahedra, and faces with six equivalent MgBr6 octahedra. The corner-sharing octahedral tilt angles are 16°. There are six shorter (3.91 Å) and six longer (4.08 Å) Cs–Br bond lengths. Mg2+ is bonded to six equivalent Br1- atoms to form MgBr6 octahedra that share corners with six equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, and faces with two equivalent MgBr6 octahedra. All Mg–Br bond lengths are 2.70 Å. Br1- is bonded in a 6-coordinate geometry to four equivalent Cs1+ and two equivalent Mg2+ atoms.},
doi = {10.17188/1204217},
url = {https://www.osti.gov/biblio/1204217}, journal = {},
number = ,
volume = ,
place = {United States},
year = {Fri Jul 17 00:00:00 EDT 2020},
month = {Fri Jul 17 00:00:00 EDT 2020}
}