U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Cs6K3GaSb4 by Materials Project
Abstract
Cs6K3GaSb4 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cs1+ is bonded in a 3-coordinate geometry to four equivalent Cs1+, one K1+, and five Sb3- atoms. There are two shorter (4.15 Å) and two longer (4.17 Å) Cs–Cs bond lengths. The Cs–K bond length is 3.84 Å. There are a spread of Cs–Sb bond distances ranging from 4.08–4.27 Å. K1+ is bonded in a 4-coordinate geometry to two equivalent Cs1+ and four Sb3- atoms. There are two shorter (3.64 Å) and two longer (3.72 Å) K–Sb bond lengths. Ga3+ is bonded in a trigonal planar geometry to three equivalent Sb3- atoms. All Ga–Sb bond lengths are 2.69 Å. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 1-coordinate geometry to eight equivalent Cs1+, two equivalent K1+, and one Ga3+ atom. In the second Sb3- site, Sb3- is bonded to six equivalent Cs1+ and six equivalent K1+ atoms to form face-sharing SbCs6K6 cuboctahedra.
- Authors:
- Publication Date:
- Other Number(s):
- mp-541811
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- 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)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; Cs6K3GaSb4; Cs-Ga-K-Sb
- OSTI Identifier:
- 1266100
- DOI:
- https://doi.org/10.17188/1266100
Citation Formats
The Materials Project. Materials Data on Cs6K3GaSb4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1266100.
The Materials Project. Materials Data on Cs6K3GaSb4 by Materials Project. United States. doi:https://doi.org/10.17188/1266100
The Materials Project. 2020.
"Materials Data on Cs6K3GaSb4 by Materials Project". United States. doi:https://doi.org/10.17188/1266100. https://www.osti.gov/servlets/purl/1266100. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1266100,
title = {Materials Data on Cs6K3GaSb4 by Materials Project},
author = {The Materials Project},
abstractNote = {Cs6K3GaSb4 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cs1+ is bonded in a 3-coordinate geometry to four equivalent Cs1+, one K1+, and five Sb3- atoms. There are two shorter (4.15 Å) and two longer (4.17 Å) Cs–Cs bond lengths. The Cs–K bond length is 3.84 Å. There are a spread of Cs–Sb bond distances ranging from 4.08–4.27 Å. K1+ is bonded in a 4-coordinate geometry to two equivalent Cs1+ and four Sb3- atoms. There are two shorter (3.64 Å) and two longer (3.72 Å) K–Sb bond lengths. Ga3+ is bonded in a trigonal planar geometry to three equivalent Sb3- atoms. All Ga–Sb bond lengths are 2.69 Å. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 1-coordinate geometry to eight equivalent Cs1+, two equivalent K1+, and one Ga3+ atom. In the second Sb3- site, Sb3- is bonded to six equivalent Cs1+ and six equivalent K1+ atoms to form face-sharing SbCs6K6 cuboctahedra.},
doi = {10.17188/1266100},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}