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Title: Materials Data on Ag6HgGeSe6 by Materials Project

Abstract

Ag6HgGeSe6 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are four inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to four Se2- atoms to form AgSe4 tetrahedra that share corners with two equivalent GeSe4 tetrahedra and corners with six equivalent AgSe4 tetrahedra. There are one shorter (2.65 Å) and three longer (2.83 Å) Ag–Se bond lengths. In the second Ag1+ site, Ag1+ is bonded to four Se2- atoms to form distorted AgSe4 tetrahedra that share corners with two equivalent GeSe4 tetrahedra, corners with four AgSe4 tetrahedra, and an edgeedge with one AgSe4 tetrahedra. There are a spread of Ag–Se bond distances ranging from 2.71–2.78 Å. In the third Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.63–2.70 Å. In the fourth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.61–2.66 Å. Hg2+ is bonded in a bent 150 degrees geometry to two Se2- atoms. There are one shorter (2.51 Å) and one longer (2.61 Å) Hg–Se bond lengths. Ge4+ is bonded to fourmore » Se2- atoms to form GeSe4 tetrahedra that share corners with six AgSe4 tetrahedra. There are a spread of Ge–Se bond distances ranging from 2.37–2.39 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to three Ag1+ and one Hg2+ atom. In the second Se2- site, Se2- is bonded to three Ag1+ and one Ge4+ atom to form corner-sharing SeAg3Ge tetrahedra. In the third Se2- site, Se2- is bonded to three Ag1+ and one Ge4+ atom to form corner-sharing SeAg3Ge tetrahedra. In the fourth Se2- site, Se2- is bonded to three Ag1+ and one Ge4+ atom to form distorted corner-sharing SeAg3Ge tetrahedra. In the fifth Se2- site, Se2- is bonded in a 7-coordinate geometry to six Ag1+ and one Hg2+ atom.« less

Publication Date:
Other Number(s):
mp-1229209
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; Ag6HgGeSe6; Ag-Ge-Hg-Se
OSTI Identifier:
1729205
DOI:
https://doi.org/10.17188/1729205

Citation Formats

The Materials Project. Materials Data on Ag6HgGeSe6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1729205.
The Materials Project. Materials Data on Ag6HgGeSe6 by Materials Project. United States. doi:https://doi.org/10.17188/1729205
The Materials Project. 2020. "Materials Data on Ag6HgGeSe6 by Materials Project". United States. doi:https://doi.org/10.17188/1729205. https://www.osti.gov/servlets/purl/1729205. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1729205,
title = {Materials Data on Ag6HgGeSe6 by Materials Project},
author = {The Materials Project},
abstractNote = {Ag6HgGeSe6 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are four inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to four Se2- atoms to form AgSe4 tetrahedra that share corners with two equivalent GeSe4 tetrahedra and corners with six equivalent AgSe4 tetrahedra. There are one shorter (2.65 Å) and three longer (2.83 Å) Ag–Se bond lengths. In the second Ag1+ site, Ag1+ is bonded to four Se2- atoms to form distorted AgSe4 tetrahedra that share corners with two equivalent GeSe4 tetrahedra, corners with four AgSe4 tetrahedra, and an edgeedge with one AgSe4 tetrahedra. There are a spread of Ag–Se bond distances ranging from 2.71–2.78 Å. In the third Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.63–2.70 Å. In the fourth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.61–2.66 Å. Hg2+ is bonded in a bent 150 degrees geometry to two Se2- atoms. There are one shorter (2.51 Å) and one longer (2.61 Å) Hg–Se bond lengths. Ge4+ is bonded to four Se2- atoms to form GeSe4 tetrahedra that share corners with six AgSe4 tetrahedra. There are a spread of Ge–Se bond distances ranging from 2.37–2.39 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to three Ag1+ and one Hg2+ atom. In the second Se2- site, Se2- is bonded to three Ag1+ and one Ge4+ atom to form corner-sharing SeAg3Ge tetrahedra. In the third Se2- site, Se2- is bonded to three Ag1+ and one Ge4+ atom to form corner-sharing SeAg3Ge tetrahedra. In the fourth Se2- site, Se2- is bonded to three Ag1+ and one Ge4+ atom to form distorted corner-sharing SeAg3Ge tetrahedra. In the fifth Se2- site, Se2- is bonded in a 7-coordinate geometry to six Ag1+ and one Hg2+ atom.},
doi = {10.17188/1729205},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}