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Title: Materials Data on ZnFeCu4(GeS4)2 by Materials Project

Abstract

FeCu4Zn(GeS4)2 is Stannite-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Fe2+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with four GeS4 tetrahedra and corners with eight equivalent CuS4 tetrahedra. All Fe–S bond lengths are 2.31 Å. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent FeS4 tetrahedra, corners with two equivalent ZnS4 tetrahedra, corners with four equivalent CuS4 tetrahedra, and corners with four GeS4 tetrahedra. There are two shorter (2.29 Å) and two longer (2.30 Å) Cu–S bond lengths. Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with four GeS4 tetrahedra and corners with eight equivalent CuS4 tetrahedra. All Zn–S bond lengths are 2.37 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share corners with two equivalent FeS4 tetrahedra, corners with two equivalent ZnS4 tetrahedra, and corners with eight equivalent CuS4 tetrahedra. There are two shorter (2.30 Å) and two longer (2.31 Å) Ge–S bond lengths. In the second Ge4+ site, Ge4+ is bonded to four S2- atomsmore » to form GeS4 tetrahedra that share corners with two equivalent FeS4 tetrahedra, corners with two equivalent ZnS4 tetrahedra, and corners with eight equivalent CuS4 tetrahedra. There are two shorter (2.29 Å) and two longer (2.30 Å) Ge–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to one Fe2+, two equivalent Cu1+, and one Ge4+ atom to form corner-sharing SFeCu2Ge tetrahedra. In the second S2- site, S2- is bonded to two equivalent Cu1+, one Zn2+, and one Ge4+ atom to form corner-sharing SZnCu2Ge tetrahedra. In the third S2- site, S2- is bonded to one Fe2+, two equivalent Cu1+, and one Ge4+ atom to form corner-sharing SFeCu2Ge tetrahedra. In the fourth S2- site, S2- is bonded to two equivalent Cu1+, one Zn2+, and one Ge4+ atom to form corner-sharing SZnCu2Ge tetrahedra.« less

Publication Date:
Other Number(s):
mp-1215760
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; ZnFeCu4(GeS4)2; Cu-Fe-Ge-S-Zn
OSTI Identifier:
1672746
DOI:
https://doi.org/10.17188/1672746

Citation Formats

The Materials Project. Materials Data on ZnFeCu4(GeS4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1672746.
The Materials Project. Materials Data on ZnFeCu4(GeS4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1672746
The Materials Project. 2020. "Materials Data on ZnFeCu4(GeS4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1672746. https://www.osti.gov/servlets/purl/1672746. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1672746,
title = {Materials Data on ZnFeCu4(GeS4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {FeCu4Zn(GeS4)2 is Stannite-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Fe2+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with four GeS4 tetrahedra and corners with eight equivalent CuS4 tetrahedra. All Fe–S bond lengths are 2.31 Å. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent FeS4 tetrahedra, corners with two equivalent ZnS4 tetrahedra, corners with four equivalent CuS4 tetrahedra, and corners with four GeS4 tetrahedra. There are two shorter (2.29 Å) and two longer (2.30 Å) Cu–S bond lengths. Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with four GeS4 tetrahedra and corners with eight equivalent CuS4 tetrahedra. All Zn–S bond lengths are 2.37 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share corners with two equivalent FeS4 tetrahedra, corners with two equivalent ZnS4 tetrahedra, and corners with eight equivalent CuS4 tetrahedra. There are two shorter (2.30 Å) and two longer (2.31 Å) Ge–S bond lengths. In the second Ge4+ site, Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share corners with two equivalent FeS4 tetrahedra, corners with two equivalent ZnS4 tetrahedra, and corners with eight equivalent CuS4 tetrahedra. There are two shorter (2.29 Å) and two longer (2.30 Å) Ge–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to one Fe2+, two equivalent Cu1+, and one Ge4+ atom to form corner-sharing SFeCu2Ge tetrahedra. In the second S2- site, S2- is bonded to two equivalent Cu1+, one Zn2+, and one Ge4+ atom to form corner-sharing SZnCu2Ge tetrahedra. In the third S2- site, S2- is bonded to one Fe2+, two equivalent Cu1+, and one Ge4+ atom to form corner-sharing SFeCu2Ge tetrahedra. In the fourth S2- site, S2- is bonded to two equivalent Cu1+, one Zn2+, and one Ge4+ atom to form corner-sharing SZnCu2Ge tetrahedra.},
doi = {10.17188/1672746},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}