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Title: Materials Data on K3GeSe3 by Materials Project

Abstract

K3GeSe3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six Se2- atoms to form a mixture of distorted corner, edge, and face-sharing KSe6 octahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of K–Se bond distances ranging from 3.36–3.70 Å. In the second 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 3.45–3.54 Å. In the third K1+ site, K1+ is bonded to six Se2- atoms to form a mixture of distorted corner, edge, and face-sharing KSe6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 33–68°. There are a spread of K–Se bond distances ranging from 3.29–3.54 Å. Ge3+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are two shorter (2.39 Å) and one longer (2.40 Å) Ge–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 7-coordinate geometry to six K1+ and one Ge3+ atom. In the second Se2- site, Se2- is bonded in a 7-coordinate geometry to six K1+more » and one Ge3+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-14435
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; K3GeSe3; Ge-K-Se
OSTI Identifier:
1190678
DOI:
https://doi.org/10.17188/1190678

Citation Formats

The Materials Project. Materials Data on K3GeSe3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1190678.
The Materials Project. Materials Data on K3GeSe3 by Materials Project. United States. doi:https://doi.org/10.17188/1190678
The Materials Project. 2020. "Materials Data on K3GeSe3 by Materials Project". United States. doi:https://doi.org/10.17188/1190678. https://www.osti.gov/servlets/purl/1190678. Pub date:Fri Jul 17 00:00:00 EDT 2020
@article{osti_1190678,
title = {Materials Data on K3GeSe3 by Materials Project},
author = {The Materials Project},
abstractNote = {K3GeSe3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six Se2- atoms to form a mixture of distorted corner, edge, and face-sharing KSe6 octahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of K–Se bond distances ranging from 3.36–3.70 Å. In the second 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 3.45–3.54 Å. In the third K1+ site, K1+ is bonded to six Se2- atoms to form a mixture of distorted corner, edge, and face-sharing KSe6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 33–68°. There are a spread of K–Se bond distances ranging from 3.29–3.54 Å. Ge3+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are two shorter (2.39 Å) and one longer (2.40 Å) Ge–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 7-coordinate geometry to six K1+ and one Ge3+ atom. In the second Se2- site, Se2- is bonded in a 7-coordinate geometry to six K1+ and one Ge3+ atom.},
doi = {10.17188/1190678},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}