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Title: Materials Data on K2GeSe4 by Materials Project

Abstract

K2GeSe4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 4-coordinate geometry to eight Se+1.50- atoms. There are a spread of K–Se bond distances ranging from 3.36–3.90 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Se+1.50- atoms. There are a spread of K–Se bond distances ranging from 3.41–3.89 Å. Ge4+ is bonded in a tetrahedral geometry to four Se+1.50- atoms. There are a spread of Ge–Se bond distances ranging from 2.30–2.48 Å. There are four inequivalent Se+1.50- sites. In the first Se+1.50- site, Se+1.50- is bonded in a 1-coordinate geometry to three K1+, one Ge4+, and one Se+1.50- atom. The Se–Se bond length is 2.38 Å. In the second Se+1.50- site, Se+1.50- is bonded in a 1-coordinate geometry to three equivalent K1+, one Ge4+, and one Se+1.50- atom. In the third Se+1.50- site, Se+1.50- is bonded in a 6-coordinate geometry to five K1+ and one Ge4+ atom. In the fourth Se+1.50- site, Se+1.50- is bonded to four K1+ and one Ge4+ atom to form a mixture of distorted corner and edge-sharing SeK4Ge trigonal bipyramids.

Authors:
Publication Date:
Other Number(s):
mp-29022
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; K2GeSe4; Ge-K-Se
OSTI Identifier:
1203069
DOI:
https://doi.org/10.17188/1203069

Citation Formats

The Materials Project. Materials Data on K2GeSe4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1203069.
The Materials Project. Materials Data on K2GeSe4 by Materials Project. United States. doi:https://doi.org/10.17188/1203069
The Materials Project. 2020. "Materials Data on K2GeSe4 by Materials Project". United States. doi:https://doi.org/10.17188/1203069. https://www.osti.gov/servlets/purl/1203069. Pub date:Mon May 04 00:00:00 EDT 2020
@article{osti_1203069,
title = {Materials Data on K2GeSe4 by Materials Project},
author = {The Materials Project},
abstractNote = {K2GeSe4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 4-coordinate geometry to eight Se+1.50- atoms. There are a spread of K–Se bond distances ranging from 3.36–3.90 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Se+1.50- atoms. There are a spread of K–Se bond distances ranging from 3.41–3.89 Å. Ge4+ is bonded in a tetrahedral geometry to four Se+1.50- atoms. There are a spread of Ge–Se bond distances ranging from 2.30–2.48 Å. There are four inequivalent Se+1.50- sites. In the first Se+1.50- site, Se+1.50- is bonded in a 1-coordinate geometry to three K1+, one Ge4+, and one Se+1.50- atom. The Se–Se bond length is 2.38 Å. In the second Se+1.50- site, Se+1.50- is bonded in a 1-coordinate geometry to three equivalent K1+, one Ge4+, and one Se+1.50- atom. In the third Se+1.50- site, Se+1.50- is bonded in a 6-coordinate geometry to five K1+ and one Ge4+ atom. In the fourth Se+1.50- site, Se+1.50- is bonded to four K1+ and one Ge4+ atom to form a mixture of distorted corner and edge-sharing SeK4Ge trigonal bipyramids.},
doi = {10.17188/1203069},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}