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Title: Materials Data on ZnCu2SnS4 by Materials Project

Abstract

Cu2ZnSnS4 is Stannite-like structured and crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four equivalent 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. All Cu–S bond lengths are 2.32 Å. In the second Cu1+ site, Cu1+ is bonded to four equivalent 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. All Cu–S bond lengths are 2.31 Å. Zn2+ is bonded to four equivalent S2- atoms to form ZnS4 tetrahedra that share corners with four equivalent SnS4 tetrahedra and corners with eight CuS4 tetrahedra. All Zn–S bond lengths are 2.37 Å. Sn4+ is bonded to four equivalent S2- atoms to form SnS4 tetrahedra that share corners with four equivalent ZnS4 tetrahedra and corners with eight CuS4 tetrahedra. All Sn–S bond lengths are 2.47 Å. S2- is bonded to two Cu1+, one Zn2+, and one Sn4+ atom to form corner-sharing SZnCu2Sn tetrahedra.

Authors:
Publication Date:
Other Number(s):
mp-1079541
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; ZnCu2SnS4; Cu-S-Sn-Zn
OSTI Identifier:
1748593
DOI:
https://doi.org/10.17188/1748593

Citation Formats

The Materials Project. Materials Data on ZnCu2SnS4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1748593.
The Materials Project. Materials Data on ZnCu2SnS4 by Materials Project. United States. doi:https://doi.org/10.17188/1748593
The Materials Project. 2020. "Materials Data on ZnCu2SnS4 by Materials Project". United States. doi:https://doi.org/10.17188/1748593. https://www.osti.gov/servlets/purl/1748593. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1748593,
title = {Materials Data on ZnCu2SnS4 by Materials Project},
author = {The Materials Project},
abstractNote = {Cu2ZnSnS4 is Stannite-like structured and crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four equivalent 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. All Cu–S bond lengths are 2.32 Å. In the second Cu1+ site, Cu1+ is bonded to four equivalent 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. All Cu–S bond lengths are 2.31 Å. Zn2+ is bonded to four equivalent S2- atoms to form ZnS4 tetrahedra that share corners with four equivalent SnS4 tetrahedra and corners with eight CuS4 tetrahedra. All Zn–S bond lengths are 2.37 Å. Sn4+ is bonded to four equivalent S2- atoms to form SnS4 tetrahedra that share corners with four equivalent ZnS4 tetrahedra and corners with eight CuS4 tetrahedra. All Sn–S bond lengths are 2.47 Å. S2- is bonded to two Cu1+, one Zn2+, and one Sn4+ atom to form corner-sharing SZnCu2Sn tetrahedra.},
doi = {10.17188/1748593},
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