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Title: Materials Data on K2GaSb2 by Materials Project

Abstract

K2GaSb2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six Sb+2.50- atoms. There are a spread of K–Sb bond distances ranging from 3.68–3.98 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six Sb+2.50- atoms. There are a spread of K–Sb bond distances ranging from 3.54–4.01 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded in a trigonal planar geometry to three Sb+2.50- atoms. There are one shorter (2.61 Å) and two longer (2.62 Å) Ga–Sb bond lengths. In the second Ga3+ site, Ga3+ is bonded in a trigonal planar geometry to three Sb+2.50- atoms. There are a spread of Ga–Sb bond distances ranging from 2.63–2.67 Å. There are four inequivalent Sb+2.50- sites. In the first Sb+2.50- site, Sb+2.50- is bonded in a 1-coordinate geometry to six K1+, one Ga3+, and one Sb+2.50- atom. The Sb–Sb bond length is 2.89 Å. In the second Sb+2.50- site, Sb+2.50- is bonded in a 8-coordinate geometry to six K1+, one Ga3+, and one Sb+2.50- atom. In the third Sb+2.50- site,more » Sb+2.50- is bonded in a 2-coordinate geometry to six K1+ and two Ga3+ atoms. In the fourth Sb+2.50- site, Sb+2.50- is bonded in a 2-coordinate geometry to six K1+ and two Ga3+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-30077
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; K2GaSb2; Ga-K-Sb
OSTI Identifier:
1204500
DOI:
https://doi.org/10.17188/1204500

Citation Formats

The Materials Project. Materials Data on K2GaSb2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1204500.
The Materials Project. Materials Data on K2GaSb2 by Materials Project. United States. doi:https://doi.org/10.17188/1204500
The Materials Project. 2020. "Materials Data on K2GaSb2 by Materials Project". United States. doi:https://doi.org/10.17188/1204500. https://www.osti.gov/servlets/purl/1204500. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1204500,
title = {Materials Data on K2GaSb2 by Materials Project},
author = {The Materials Project},
abstractNote = {K2GaSb2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six Sb+2.50- atoms. There are a spread of K–Sb bond distances ranging from 3.68–3.98 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six Sb+2.50- atoms. There are a spread of K–Sb bond distances ranging from 3.54–4.01 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded in a trigonal planar geometry to three Sb+2.50- atoms. There are one shorter (2.61 Å) and two longer (2.62 Å) Ga–Sb bond lengths. In the second Ga3+ site, Ga3+ is bonded in a trigonal planar geometry to three Sb+2.50- atoms. There are a spread of Ga–Sb bond distances ranging from 2.63–2.67 Å. There are four inequivalent Sb+2.50- sites. In the first Sb+2.50- site, Sb+2.50- is bonded in a 1-coordinate geometry to six K1+, one Ga3+, and one Sb+2.50- atom. The Sb–Sb bond length is 2.89 Å. In the second Sb+2.50- site, Sb+2.50- is bonded in a 8-coordinate geometry to six K1+, one Ga3+, and one Sb+2.50- atom. In the third Sb+2.50- site, Sb+2.50- is bonded in a 2-coordinate geometry to six K1+ and two Ga3+ atoms. In the fourth Sb+2.50- site, Sb+2.50- is bonded in a 2-coordinate geometry to six K1+ and two Ga3+ atoms.},
doi = {10.17188/1204500},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}