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Title: Materials Data on K5GaSe4 by Materials Project

Abstract

K5GaSe4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are five inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of K–Se bond distances ranging from 3.23–3.51 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to six Se2- atoms. There are a spread of K–Se bond distances ranging from 3.28–4.00 Å. In the third K1+ site, K1+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of K–Se bond distances ranging from 3.21–3.48 Å. In the fourth K1+ site, K1+ is bonded to five Se2- atoms to form distorted KSe5 trigonal bipyramids that share corners with three equivalent GaSe4 tetrahedra, an edgeedge with one GaSe4 tetrahedra, and an edgeedge with one KSe5 trigonal bipyramid. There are a spread of K–Se bond distances ranging from 3.32–3.44 Å. In the fifth K1+ site, K1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of K–Se bond distances ranging from 3.36–3.89 Å. Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share corners with three equivalent KSe5more » trigonal bipyramids and an edgeedge with one KSe5 trigonal bipyramid. There are a spread of Ga–Se bond distances ranging from 2.46–2.49 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to seven K1+ and one Ga3+ atom. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to seven K1+ and one Ga3+ atom. In the third Se2- site, Se2- is bonded in a 7-coordinate geometry to six K1+ and one Ga3+ atom. In the fourth Se2- site, Se2- is bonded in a 1-coordinate geometry to seven K1+ and one Ga3+ atom.« less

Publication Date:
Other Number(s):
mp-29377
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; K5GaSe4; Ga-K-Se
OSTI Identifier:
1203724
DOI:
https://doi.org/10.17188/1203724

Citation Formats

The Materials Project. Materials Data on K5GaSe4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1203724.
The Materials Project. Materials Data on K5GaSe4 by Materials Project. United States. doi:https://doi.org/10.17188/1203724
The Materials Project. 2020. "Materials Data on K5GaSe4 by Materials Project". United States. doi:https://doi.org/10.17188/1203724. https://www.osti.gov/servlets/purl/1203724. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1203724,
title = {Materials Data on K5GaSe4 by Materials Project},
author = {The Materials Project},
abstractNote = {K5GaSe4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are five inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of K–Se bond distances ranging from 3.23–3.51 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to six Se2- atoms. There are a spread of K–Se bond distances ranging from 3.28–4.00 Å. In the third K1+ site, K1+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of K–Se bond distances ranging from 3.21–3.48 Å. In the fourth K1+ site, K1+ is bonded to five Se2- atoms to form distorted KSe5 trigonal bipyramids that share corners with three equivalent GaSe4 tetrahedra, an edgeedge with one GaSe4 tetrahedra, and an edgeedge with one KSe5 trigonal bipyramid. There are a spread of K–Se bond distances ranging from 3.32–3.44 Å. In the fifth K1+ site, K1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of K–Se bond distances ranging from 3.36–3.89 Å. Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share corners with three equivalent KSe5 trigonal bipyramids and an edgeedge with one KSe5 trigonal bipyramid. There are a spread of Ga–Se bond distances ranging from 2.46–2.49 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to seven K1+ and one Ga3+ atom. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to seven K1+ and one Ga3+ atom. In the third Se2- site, Se2- is bonded in a 7-coordinate geometry to six K1+ and one Ga3+ atom. In the fourth Se2- site, Se2- is bonded in a 1-coordinate geometry to seven K1+ and one Ga3+ atom.},
doi = {10.17188/1203724},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}