U.S. Department of EnergyOffice of Scientific and Technical Information
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.
- Publication Date:
- Other Number(s):
- mp-29750
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; Br-Cs-Mg; CsMgBr3; crystal structure
- OSTI Identifier:
- 1204217
- DOI:
- https://doi.org/10.17188/1204217
Citation Formats
Materials Data on CsMgBr3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1204217.
Materials Data on CsMgBr3 by Materials Project. United States. doi:https://doi.org/10.17188/1204217
2020.
"Materials Data on CsMgBr3 by Materials Project". United States. doi:https://doi.org/10.17188/1204217. https://www.osti.gov/servlets/purl/1204217. Pub date:Fri Jul 17 04:00:00 UTC 2020
@article{osti_1204217,
title = {Materials Data on CsMgBr3 by 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},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}