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Title: Materials Data on Cu2HgGeS4 by Materials Project

Abstract

Cu2HgGeS4 is Stannite-like structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra, corners with four equivalent HgS4 tetrahedra, and corners with four equivalent GeS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.30–2.32 Å. Hg2+ is bonded to four S2- atoms to form HgS4 tetrahedra that share corners with four equivalent GeS4 tetrahedra and corners with eight equivalent CuS4 tetrahedra. There are two shorter (2.58 Å) and two longer (2.62 Å) Hg–S bond lengths. Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share corners with four equivalent HgS4 tetrahedra and corners with eight equivalent CuS4 tetrahedra. There are two shorter (2.27 Å) and two longer (2.29 Å) Ge–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Cu1+, one Hg2+, and one Ge4+ atom to form corner-sharing SCu2HgGe tetrahedra. In the second S2- site, S2- is bonded to two equivalent Cu1+, one Hg2+, and one Ge4+ atom to form corner-sharing SCu2HgGe tetrahedra. In the third S2- site, S2- is bondedmore » to two equivalent Cu1+, one Hg2+, and one Ge4+ atom to form corner-sharing SCu2HgGe tetrahedra.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-557574
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; Cu2HgGeS4; Cu-Ge-Hg-S
OSTI Identifier:
1269899
DOI:
10.17188/1269899

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Cu2HgGeS4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1269899.
Persson, Kristin, & Project, Materials. Materials Data on Cu2HgGeS4 by Materials Project. United States. doi:10.17188/1269899.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Cu2HgGeS4 by Materials Project". United States. doi:10.17188/1269899. https://www.osti.gov/servlets/purl/1269899. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1269899,
title = {Materials Data on Cu2HgGeS4 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Cu2HgGeS4 is Stannite-like structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra, corners with four equivalent HgS4 tetrahedra, and corners with four equivalent GeS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.30–2.32 Å. Hg2+ is bonded to four S2- atoms to form HgS4 tetrahedra that share corners with four equivalent GeS4 tetrahedra and corners with eight equivalent CuS4 tetrahedra. There are two shorter (2.58 Å) and two longer (2.62 Å) Hg–S bond lengths. Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share corners with four equivalent HgS4 tetrahedra and corners with eight equivalent CuS4 tetrahedra. There are two shorter (2.27 Å) and two longer (2.29 Å) Ge–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Cu1+, one Hg2+, and one Ge4+ atom to form corner-sharing SCu2HgGe tetrahedra. In the second S2- site, S2- is bonded to two equivalent Cu1+, one Hg2+, and one Ge4+ atom to form corner-sharing SCu2HgGe tetrahedra. In the third S2- site, S2- is bonded to two equivalent Cu1+, one Hg2+, and one Ge4+ atom to form corner-sharing SCu2HgGe tetrahedra.},
doi = {10.17188/1269899},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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