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Title: Materials Data on ZnCu2SnS4 by Materials Project

Abstract

Cu2ZnSnS4 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 ZnS4 tetrahedra, and corners with four equivalent SnS4 tetrahedra. There are three shorter (2.32 Å) and one longer (2.34 Å) Cu–S bond lengths. Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with four equivalent SnS4 tetrahedra and corners with eight equivalent CuS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.36–2.39 Å. Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with four equivalent ZnS4 tetrahedra and corners with eight equivalent CuS4 tetrahedra. There are three shorter (2.47 Å) and one longer (2.48 Å) Sn–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Cu1+, one Zn2+, and one Sn4+ atom to form corner-sharing SZnCu2Sn tetrahedra. In the second S2- site, S2- is bonded to two equivalent Cu1+, one Zn2+, and one Sn4+ atom to form corner-sharing SZnCu2Sn tetrahedra. In the third S2- site, S2- is bondedmore » to two equivalent Cu1+, one Zn2+, and one Sn4+ atom to form corner-sharing SZnCu2Sn tetrahedra.« less

Publication Date:
Other Number(s):
mp-1190224
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; ZnCu2SnS4; Cu-S-Sn-Zn
OSTI Identifier:
1749195
DOI:
https://doi.org/10.17188/1749195

Citation Formats

The Materials Project. Materials Data on ZnCu2SnS4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1749195.
The Materials Project. Materials Data on ZnCu2SnS4 by Materials Project. United States. doi:https://doi.org/10.17188/1749195
The Materials Project. 2020. "Materials Data on ZnCu2SnS4 by Materials Project". United States. doi:https://doi.org/10.17188/1749195. https://www.osti.gov/servlets/purl/1749195. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1749195,
title = {Materials Data on ZnCu2SnS4 by Materials Project},
author = {The Materials Project},
abstractNote = {Cu2ZnSnS4 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 ZnS4 tetrahedra, and corners with four equivalent SnS4 tetrahedra. There are three shorter (2.32 Å) and one longer (2.34 Å) Cu–S bond lengths. Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with four equivalent SnS4 tetrahedra and corners with eight equivalent CuS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.36–2.39 Å. Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with four equivalent ZnS4 tetrahedra and corners with eight equivalent CuS4 tetrahedra. There are three shorter (2.47 Å) and one longer (2.48 Å) Sn–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Cu1+, one Zn2+, and one Sn4+ atom to form corner-sharing SZnCu2Sn tetrahedra. In the second S2- site, S2- is bonded to two equivalent Cu1+, one Zn2+, and one Sn4+ atom to form corner-sharing SZnCu2Sn tetrahedra. In the third S2- site, S2- is bonded to two equivalent Cu1+, one Zn2+, and one Sn4+ atom to form corner-sharing SZnCu2Sn tetrahedra.},
doi = {10.17188/1749195},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

Works referenced in this record:

Properties of Cu2ZnSnS4 (CZTS) thin films prepared by plasma assisted co-evaporation
journal, June 2015


Preparation and characterization of spray-deposited Cu2ZnSnS4 thin films
journal, August 2009