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Title: Materials Data on K3GaTe3 by Materials Project

Abstract

K3GaTe3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to five Te2- atoms to form distorted KTe5 trigonal bipyramids that share corners with four equivalent GaTe4 tetrahedra, corners with two equivalent KTe5 trigonal bipyramids, an edgeedge with one GaTe4 tetrahedra, and an edgeedge with one KTe5 trigonal bipyramid. There are a spread of K–Te bond distances ranging from 3.49–3.86 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Te2- atoms. There are a spread of K–Te bond distances ranging from 3.61–4.13 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six Te2- atoms. There are a spread of K–Te bond distances ranging from 3.49–4.11 Å. Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share corners with four equivalent KTe5 trigonal bipyramids, an edgeedge with one GaTe4 tetrahedra, and an edgeedge with one KTe5 trigonal bipyramid. There are a spread of Ga–Te bond distances ranging from 2.63–2.74 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 7-coordinate geometry to five K1+more » and two equivalent Ga3+ atoms. In the second Te2- site, Te2- is bonded in a 7-coordinate geometry to six K1+ and one Ga3+ atom. In the third Te2- site, Te2- is bonded in a 1-coordinate geometry to seven K1+ and one Ga3+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-541688
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; K3GaTe3; Ga-K-Te
OSTI Identifier:
1265220
DOI:
https://doi.org/10.17188/1265220

Citation Formats

The Materials Project. Materials Data on K3GaTe3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1265220.
The Materials Project. Materials Data on K3GaTe3 by Materials Project. United States. doi:https://doi.org/10.17188/1265220
The Materials Project. 2020. "Materials Data on K3GaTe3 by Materials Project". United States. doi:https://doi.org/10.17188/1265220. https://www.osti.gov/servlets/purl/1265220. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1265220,
title = {Materials Data on K3GaTe3 by Materials Project},
author = {The Materials Project},
abstractNote = {K3GaTe3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to five Te2- atoms to form distorted KTe5 trigonal bipyramids that share corners with four equivalent GaTe4 tetrahedra, corners with two equivalent KTe5 trigonal bipyramids, an edgeedge with one GaTe4 tetrahedra, and an edgeedge with one KTe5 trigonal bipyramid. There are a spread of K–Te bond distances ranging from 3.49–3.86 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Te2- atoms. There are a spread of K–Te bond distances ranging from 3.61–4.13 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six Te2- atoms. There are a spread of K–Te bond distances ranging from 3.49–4.11 Å. Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share corners with four equivalent KTe5 trigonal bipyramids, an edgeedge with one GaTe4 tetrahedra, and an edgeedge with one KTe5 trigonal bipyramid. There are a spread of Ga–Te bond distances ranging from 2.63–2.74 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 7-coordinate geometry to five K1+ and two equivalent Ga3+ atoms. In the second Te2- site, Te2- is bonded in a 7-coordinate geometry to six K1+ and one Ga3+ atom. In the third Te2- site, Te2- is bonded in a 1-coordinate geometry to seven K1+ and one Ga3+ atom.},
doi = {10.17188/1265220},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}