U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Cs2KGaCl6 by Materials Project
Abstract
Cs2KGaCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, faces with four equivalent KCl6 octahedra, and faces with four equivalent GaCl6 octahedra. All Cs–Cl bond lengths are 3.86 Å. K1+ is bonded to six equivalent Cl1- atoms to form KCl6 octahedra that share corners with six equivalent GaCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All K–Cl bond lengths are 3.04 Å. Ga3+ is bonded to six equivalent Cl1- atoms to form GaCl6 octahedra that share corners with six equivalent KCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ga–Cl bond lengths are 2.40 Å. Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+, one K1+, and one Ga3+ atom.
- Publication Date:
- Other Number(s):
- mp-1113050
- 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; Cl-Cs-Ga-K; Cs2KGaCl6; crystal structure
- OSTI Identifier:
- 1738016
- DOI:
- https://doi.org/10.17188/1738016
Citation Formats
Materials Data on Cs2KGaCl6 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1738016.
Materials Data on Cs2KGaCl6 by Materials Project. United States. doi:https://doi.org/10.17188/1738016
2020.
"Materials Data on Cs2KGaCl6 by Materials Project". United States. doi:https://doi.org/10.17188/1738016. https://www.osti.gov/servlets/purl/1738016. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1738016,
title = {Materials Data on Cs2KGaCl6 by Materials Project},
abstractNote = {Cs2KGaCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, faces with four equivalent KCl6 octahedra, and faces with four equivalent GaCl6 octahedra. All Cs–Cl bond lengths are 3.86 Å. K1+ is bonded to six equivalent Cl1- atoms to form KCl6 octahedra that share corners with six equivalent GaCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All K–Cl bond lengths are 3.04 Å. Ga3+ is bonded to six equivalent Cl1- atoms to form GaCl6 octahedra that share corners with six equivalent KCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ga–Cl bond lengths are 2.40 Å. Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+, one K1+, and one Ga3+ atom.},
doi = {10.17188/1738016},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}