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Title: Materials Data on KGaSb2 by Materials Project

Abstract

KGaSb2 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to one K1+ and six Sb2- atoms. The K–K bond length is 3.43 Å. There are a spread of K–Sb bond distances ranging from 3.48–3.89 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to six Sb2- atoms. There are a spread of K–Sb bond distances ranging from 3.64–3.86 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six Sb2- atoms. There are a spread of K–Sb bond distances ranging from 3.61–4.00 Å. In the fourth K1+ site, K1+ is bonded in a 6-coordinate geometry to eight Sb2- atoms. There are a spread of K–Sb bond distances ranging from 3.61–4.14 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Sb2- atoms to form a mixture of corner and edge-sharing GaSb4 tetrahedra. There are a spread of Ga–Sb bond distances ranging from 2.73–2.76 Å. In the second Ga3+ site, Ga3+ is bonded to four Sb2- atoms to form GaSb4 tetrahedra that share a cornercornermore » with one SbK3Ga2Sb octahedra, corners with two GaSb4 tetrahedra, and an edgeedge with one GaSb4 tetrahedra. The corner-sharing octahedral tilt angles are 83°. There are a spread of Ga–Sb bond distances ranging from 2.72–2.75 Å. There are seven inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded in a 6-coordinate geometry to three K1+, two equivalent Ga3+, and one Sb2- atom. The Sb–Sb bond length is 2.83 Å. In the second Sb2- site, Sb2- is bonded in a 6-coordinate geometry to three K1+, two equivalent Ga3+, and one Sb2- atom. The Sb–Sb bond length is 2.86 Å. In the third Sb2- site, Sb2- is bonded in a 6-coordinate geometry to three K1+, two equivalent Ga3+, and one Sb2- atom. In the fourth Sb2- site, Sb2- is bonded to three K1+, two equivalent Ga3+, and one Sb2- atom to form distorted SbK3Ga2Sb octahedra that share corners with two equivalent GaSb4 tetrahedra and an edgeedge with one SbK3Ga2Sb octahedra. The Sb–Sb bond length is 2.86 Å. In the fifth Sb2- site, Sb2- is bonded in a 6-coordinate geometry to three K1+, two equivalent Ga3+, and one Sb2- atom. In the sixth Sb2- site, Sb2- is bonded in a 4-coordinate geometry to three K1+, two equivalent Ga3+, and one Sb2- atom. In the seventh Sb2- site, Sb2- is bonded in a 7-coordinate geometry to four K1+, two Ga3+, and one Sb2- atom. The Sb–Sb bond length is 2.88 Å.« less

Publication Date:
Other Number(s):
mp-29383
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; KGaSb2; Ga-K-Sb
OSTI Identifier:
1203729
DOI:
https://doi.org/10.17188/1203729

Citation Formats

The Materials Project. Materials Data on KGaSb2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1203729.
The Materials Project. Materials Data on KGaSb2 by Materials Project. United States. doi:https://doi.org/10.17188/1203729
The Materials Project. 2020. "Materials Data on KGaSb2 by Materials Project". United States. doi:https://doi.org/10.17188/1203729. https://www.osti.gov/servlets/purl/1203729. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1203729,
title = {Materials Data on KGaSb2 by Materials Project},
author = {The Materials Project},
abstractNote = {KGaSb2 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to one K1+ and six Sb2- atoms. The K–K bond length is 3.43 Å. There are a spread of K–Sb bond distances ranging from 3.48–3.89 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to six Sb2- atoms. There are a spread of K–Sb bond distances ranging from 3.64–3.86 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six Sb2- atoms. There are a spread of K–Sb bond distances ranging from 3.61–4.00 Å. In the fourth K1+ site, K1+ is bonded in a 6-coordinate geometry to eight Sb2- atoms. There are a spread of K–Sb bond distances ranging from 3.61–4.14 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Sb2- atoms to form a mixture of corner and edge-sharing GaSb4 tetrahedra. There are a spread of Ga–Sb bond distances ranging from 2.73–2.76 Å. In the second Ga3+ site, Ga3+ is bonded to four Sb2- atoms to form GaSb4 tetrahedra that share a cornercorner with one SbK3Ga2Sb octahedra, corners with two GaSb4 tetrahedra, and an edgeedge with one GaSb4 tetrahedra. The corner-sharing octahedral tilt angles are 83°. There are a spread of Ga–Sb bond distances ranging from 2.72–2.75 Å. There are seven inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded in a 6-coordinate geometry to three K1+, two equivalent Ga3+, and one Sb2- atom. The Sb–Sb bond length is 2.83 Å. In the second Sb2- site, Sb2- is bonded in a 6-coordinate geometry to three K1+, two equivalent Ga3+, and one Sb2- atom. The Sb–Sb bond length is 2.86 Å. In the third Sb2- site, Sb2- is bonded in a 6-coordinate geometry to three K1+, two equivalent Ga3+, and one Sb2- atom. In the fourth Sb2- site, Sb2- is bonded to three K1+, two equivalent Ga3+, and one Sb2- atom to form distorted SbK3Ga2Sb octahedra that share corners with two equivalent GaSb4 tetrahedra and an edgeedge with one SbK3Ga2Sb octahedra. The Sb–Sb bond length is 2.86 Å. In the fifth Sb2- site, Sb2- is bonded in a 6-coordinate geometry to three K1+, two equivalent Ga3+, and one Sb2- atom. In the sixth Sb2- site, Sb2- is bonded in a 4-coordinate geometry to three K1+, two equivalent Ga3+, and one Sb2- atom. In the seventh Sb2- site, Sb2- is bonded in a 7-coordinate geometry to four K1+, two Ga3+, and one Sb2- atom. The Sb–Sb bond length is 2.88 Å.},
doi = {10.17188/1203729},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}