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Title: Materials Data on K4GeSe4 by Materials Project

Abstract

K4GeSe4 crystallizes in the cubic P-43n space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six Se2- atoms to form distorted KSe6 octahedra that share corners with six KSe6 octahedra, corners with three GeSe4 tetrahedra, edges with twelve KSe6 octahedra, and a faceface with one GeSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–23°. There are a spread of K–Se bond distances ranging from 3.34–3.54 Å. In the second K1+ site, K1+ is bonded to six Se2- atoms to form distorted KSe6 octahedra that share corners with six equivalent KSe6 octahedra, corners with three equivalent GeSe4 tetrahedra, edges with twelve KSe6 octahedra, and a faceface with one GeSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–20°. There are three shorter (3.44 Å) and three longer (3.52 Å) K–Se bond lengths. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four equivalent Se2- atoms to form GeSe4 tetrahedra that share corners with twelve equivalent KSe6 octahedra and faces with four equivalent KSe6 octahedra. The corner-sharing octahedral tilt angles are 52°. All Ge–Se bond lengths are 2.39 Å. In the second Ge4+more » site, Ge4+ is bonded to four equivalent Se2- atoms to form GeSe4 tetrahedra that share corners with twelve KSe6 octahedra and faces with four equivalent KSe6 octahedra. The corner-sharing octahedra tilt angles range from 46–51°. All Ge–Se bond lengths are 2.40 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 7-coordinate geometry to six K1+ and one Ge4+ atom. In the second Se2- site, Se2- is bonded in a 7-coordinate geometry to six K1+ and one Ge4+ atom.« less

Publication Date:
Other Number(s):
mp-568847
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; K4GeSe4; Ge-K-Se
OSTI Identifier:
1274727
DOI:
10.17188/1274727

Citation Formats

The Materials Project. Materials Data on K4GeSe4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1274727.
The Materials Project. Materials Data on K4GeSe4 by Materials Project. United States. doi:10.17188/1274727.
The Materials Project. 2020. "Materials Data on K4GeSe4 by Materials Project". United States. doi:10.17188/1274727. https://www.osti.gov/servlets/purl/1274727. Pub date:Fri May 29 00:00:00 EDT 2020
@article{osti_1274727,
title = {Materials Data on K4GeSe4 by Materials Project},
author = {The Materials Project},
abstractNote = {K4GeSe4 crystallizes in the cubic P-43n space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six Se2- atoms to form distorted KSe6 octahedra that share corners with six KSe6 octahedra, corners with three GeSe4 tetrahedra, edges with twelve KSe6 octahedra, and a faceface with one GeSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–23°. There are a spread of K–Se bond distances ranging from 3.34–3.54 Å. In the second K1+ site, K1+ is bonded to six Se2- atoms to form distorted KSe6 octahedra that share corners with six equivalent KSe6 octahedra, corners with three equivalent GeSe4 tetrahedra, edges with twelve KSe6 octahedra, and a faceface with one GeSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–20°. There are three shorter (3.44 Å) and three longer (3.52 Å) K–Se bond lengths. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four equivalent Se2- atoms to form GeSe4 tetrahedra that share corners with twelve equivalent KSe6 octahedra and faces with four equivalent KSe6 octahedra. The corner-sharing octahedral tilt angles are 52°. All Ge–Se bond lengths are 2.39 Å. In the second Ge4+ site, Ge4+ is bonded to four equivalent Se2- atoms to form GeSe4 tetrahedra that share corners with twelve KSe6 octahedra and faces with four equivalent KSe6 octahedra. The corner-sharing octahedra tilt angles range from 46–51°. All Ge–Se bond lengths are 2.40 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 7-coordinate geometry to six K1+ and one Ge4+ atom. In the second Se2- site, Se2- is bonded in a 7-coordinate geometry to six K1+ and one Ge4+ atom.},
doi = {10.17188/1274727},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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