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Title: 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}
}