U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Cs2InGaI6 by Materials Project
Abstract
Cs2InGaI6 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 I1- atoms to form CsI12 cuboctahedra that share corners with twelve equivalent CsI12 cuboctahedra, faces with six equivalent CsI12 cuboctahedra, faces with four equivalent InI6 octahedra, and faces with four equivalent GaI6 octahedra. All Cs–I bond lengths are 4.32 Å. In1+ is bonded to six equivalent I1- atoms to form InI6 octahedra that share corners with six equivalent GaI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–I bond lengths are 2.98 Å. Ga3+ is bonded to six equivalent I1- atoms to form GaI6 octahedra that share corners with six equivalent InI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ga–I bond lengths are 3.13 Å. I1- is bonded to four equivalent Cs1+, one In1+, and one Ga3+ atom to form a mixture of distorted corner, edge, and face-sharing ICs4InGa octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
- Publication Date:
- Other Number(s):
- mp-1113095
- 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; Cs-Ga-I-In; Cs2InGaI6; crystal structure
- OSTI Identifier:
- 1738515
- DOI:
- https://doi.org/10.17188/1738515
Citation Formats
Materials Data on Cs2InGaI6 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1738515.
Materials Data on Cs2InGaI6 by Materials Project. United States. doi:https://doi.org/10.17188/1738515
2020.
"Materials Data on Cs2InGaI6 by Materials Project". United States. doi:https://doi.org/10.17188/1738515. https://www.osti.gov/servlets/purl/1738515. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1738515,
title = {Materials Data on Cs2InGaI6 by Materials Project},
abstractNote = {Cs2InGaI6 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 I1- atoms to form CsI12 cuboctahedra that share corners with twelve equivalent CsI12 cuboctahedra, faces with six equivalent CsI12 cuboctahedra, faces with four equivalent InI6 octahedra, and faces with four equivalent GaI6 octahedra. All Cs–I bond lengths are 4.32 Å. In1+ is bonded to six equivalent I1- atoms to form InI6 octahedra that share corners with six equivalent GaI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–I bond lengths are 2.98 Å. Ga3+ is bonded to six equivalent I1- atoms to form GaI6 octahedra that share corners with six equivalent InI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ga–I bond lengths are 3.13 Å. I1- is bonded to four equivalent Cs1+, one In1+, and one Ga3+ atom to form a mixture of distorted corner, edge, and face-sharing ICs4InGa octahedra. The corner-sharing octahedra tilt angles range from 0–60°.},
doi = {10.17188/1738515},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}