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Title: Materials Data on K3Ga3As4 by Materials Project

Abstract

K3Ga3As4 crystallizes in the orthorhombic Pnna 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 As3- atoms. There are a spread of K–As bond distances ranging from 3.32–3.67 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six As3- atoms. There are a spread of K–As bond distances ranging from 3.31–3.56 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing GaAs4 tetrahedra. There are a spread of Ga–As bond distances ranging from 2.50–2.60 Å. In the second Ga3+ site, Ga3+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing GaAs4 tetrahedra. All Ga–As bond lengths are 2.56 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 7-coordinate geometry to four K1+ and three Ga3+ atoms. In the second As3- site, As3- is bonded in a 8-coordinate geometry to five K1+ and three Ga3+ atoms.

Publication Date:
Other Number(s):
mp-567524
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; K3Ga3As4; As-Ga-K
OSTI Identifier:
1273912
DOI:
https://doi.org/10.17188/1273912

Citation Formats

The Materials Project. Materials Data on K3Ga3As4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1273912.
The Materials Project. Materials Data on K3Ga3As4 by Materials Project. United States. doi:https://doi.org/10.17188/1273912
The Materials Project. 2020. "Materials Data on K3Ga3As4 by Materials Project". United States. doi:https://doi.org/10.17188/1273912. https://www.osti.gov/servlets/purl/1273912. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1273912,
title = {Materials Data on K3Ga3As4 by Materials Project},
author = {The Materials Project},
abstractNote = {K3Ga3As4 crystallizes in the orthorhombic Pnna 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 As3- atoms. There are a spread of K–As bond distances ranging from 3.32–3.67 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six As3- atoms. There are a spread of K–As bond distances ranging from 3.31–3.56 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing GaAs4 tetrahedra. There are a spread of Ga–As bond distances ranging from 2.50–2.60 Å. In the second Ga3+ site, Ga3+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing GaAs4 tetrahedra. All Ga–As bond lengths are 2.56 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 7-coordinate geometry to four K1+ and three Ga3+ atoms. In the second As3- site, As3- is bonded in a 8-coordinate geometry to five K1+ and three Ga3+ atoms.},
doi = {10.17188/1273912},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}