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Title: Materials Data on K2Hg3(GeSe4)2 by Materials Project

Abstract

K2Hg3Ge2Se8 crystallizes in the orthorhombic Aea2 space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of K–Se bond distances ranging from 3.37–3.98 Å. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a see-saw-like geometry to four Se2- atoms. There are a spread of Hg–Se bond distances ranging from 2.60–3.01 Å. In the second Hg2+ site, Hg2+ is bonded in a distorted linear geometry to four Se2- atoms. There are two shorter (2.51 Å) and two longer (3.42 Å) Hg–Se bond lengths. Ge4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of Ge–Se bond distances ranging from 2.35–2.43 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent K1+, two Hg2+, and one Ge4+ atom. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Hg2+, and one Ge4+ atom. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Hg2+, and one Ge4+ atom. In the fourth Se2- site,more » Se2- is bonded in a 4-coordinate geometry to two equivalent K1+, two equivalent Hg2+, and one Ge4+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-17307
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; K2Hg3(GeSe4)2; Ge-Hg-K-Se
OSTI Identifier:
1192442
DOI:
https://doi.org/10.17188/1192442

Citation Formats

The Materials Project. Materials Data on K2Hg3(GeSe4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1192442.
The Materials Project. Materials Data on K2Hg3(GeSe4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1192442
The Materials Project. 2020. "Materials Data on K2Hg3(GeSe4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1192442. https://www.osti.gov/servlets/purl/1192442. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1192442,
title = {Materials Data on K2Hg3(GeSe4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {K2Hg3Ge2Se8 crystallizes in the orthorhombic Aea2 space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of K–Se bond distances ranging from 3.37–3.98 Å. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a see-saw-like geometry to four Se2- atoms. There are a spread of Hg–Se bond distances ranging from 2.60–3.01 Å. In the second Hg2+ site, Hg2+ is bonded in a distorted linear geometry to four Se2- atoms. There are two shorter (2.51 Å) and two longer (3.42 Å) Hg–Se bond lengths. Ge4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of Ge–Se bond distances ranging from 2.35–2.43 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent K1+, two Hg2+, and one Ge4+ atom. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Hg2+, and one Ge4+ atom. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Hg2+, and one Ge4+ atom. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent K1+, two equivalent Hg2+, and one Ge4+ atom.},
doi = {10.17188/1192442},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}