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Title: Materials Data on ZnCu2SnSeS3 by Materials Project

Abstract

Cu2ZnSnSeS3 is Clathrate-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to one Se2- and three S2- atoms to form CuSeS3 tetrahedra that share corners with four equivalent CuSeS3 tetrahedra, corners with four equivalent ZnSeS3 tetrahedra, and corners with four equivalent SnSeS3 tetrahedra. The Cu–Se bond length is 2.43 Å. There are a spread of Cu–S bond distances ranging from 2.31–2.33 Å. In the second Cu1+ site, Cu1+ is bonded to one Se2- and three S2- atoms to form CuSeS3 tetrahedra that share corners with four equivalent CuSeS3 tetrahedra, corners with four equivalent ZnSeS3 tetrahedra, and corners with four equivalent SnSeS3 tetrahedra. The Cu–Se bond length is 2.42 Å. There are two shorter (2.31 Å) and one longer (2.32 Å) Cu–S bond lengths. Zn2+ is bonded to one Se2- and three S2- atoms to form ZnSeS3 tetrahedra that share corners with four equivalent SnSeS3 tetrahedra and corners with eight CuSeS3 tetrahedra. The Zn–Se bond length is 2.48 Å. There are one shorter (2.36 Å) and two longer (2.37 Å) Zn–S bond lengths. Sn4+ is bonded to one Se2- and three S2-more » atoms to form SnSeS3 tetrahedra that share corners with four equivalent ZnSeS3 tetrahedra and corners with eight CuSeS3 tetrahedra. The Sn–Se bond length is 2.59 Å. There are two shorter (2.48 Å) and one longer (2.49 Å) Sn–S bond lengths. Se2- is bonded to two Cu1+, one Zn2+, and one Sn4+ atom to form SeZnCu2Sn tetrahedra that share corners with twelve SZnCu2Sn tetrahedra. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to two Cu1+, one Zn2+, and one Sn4+ atom to form SZnCu2Sn tetrahedra that share corners with four equivalent SeZnCu2Sn tetrahedra and corners with eight SZnCu2Sn tetrahedra. In the second S2- site, S2- is bonded to two Cu1+, one Zn2+, and one Sn4+ atom to form SZnCu2Sn tetrahedra that share corners with four equivalent SeZnCu2Sn tetrahedra and corners with eight SZnCu2Sn tetrahedra. In the third S2- site, S2- is bonded to two Cu1+, one Zn2+, and one Sn4+ atom to form SZnCu2Sn tetrahedra that share corners with four equivalent SeZnCu2Sn tetrahedra and corners with eight SZnCu2Sn tetrahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-1215792
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; ZnCu2SnSeS3; Cu-S-Se-Sn-Zn
OSTI Identifier:
1746253
DOI:
https://doi.org/10.17188/1746253

Citation Formats

The Materials Project. Materials Data on ZnCu2SnSeS3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1746253.
The Materials Project. Materials Data on ZnCu2SnSeS3 by Materials Project. United States. doi:https://doi.org/10.17188/1746253
The Materials Project. 2020. "Materials Data on ZnCu2SnSeS3 by Materials Project". United States. doi:https://doi.org/10.17188/1746253. https://www.osti.gov/servlets/purl/1746253. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1746253,
title = {Materials Data on ZnCu2SnSeS3 by Materials Project},
author = {The Materials Project},
abstractNote = {Cu2ZnSnSeS3 is Clathrate-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to one Se2- and three S2- atoms to form CuSeS3 tetrahedra that share corners with four equivalent CuSeS3 tetrahedra, corners with four equivalent ZnSeS3 tetrahedra, and corners with four equivalent SnSeS3 tetrahedra. The Cu–Se bond length is 2.43 Å. There are a spread of Cu–S bond distances ranging from 2.31–2.33 Å. In the second Cu1+ site, Cu1+ is bonded to one Se2- and three S2- atoms to form CuSeS3 tetrahedra that share corners with four equivalent CuSeS3 tetrahedra, corners with four equivalent ZnSeS3 tetrahedra, and corners with four equivalent SnSeS3 tetrahedra. The Cu–Se bond length is 2.42 Å. There are two shorter (2.31 Å) and one longer (2.32 Å) Cu–S bond lengths. Zn2+ is bonded to one Se2- and three S2- atoms to form ZnSeS3 tetrahedra that share corners with four equivalent SnSeS3 tetrahedra and corners with eight CuSeS3 tetrahedra. The Zn–Se bond length is 2.48 Å. There are one shorter (2.36 Å) and two longer (2.37 Å) Zn–S bond lengths. Sn4+ is bonded to one Se2- and three S2- atoms to form SnSeS3 tetrahedra that share corners with four equivalent ZnSeS3 tetrahedra and corners with eight CuSeS3 tetrahedra. The Sn–Se bond length is 2.59 Å. There are two shorter (2.48 Å) and one longer (2.49 Å) Sn–S bond lengths. Se2- is bonded to two Cu1+, one Zn2+, and one Sn4+ atom to form SeZnCu2Sn tetrahedra that share corners with twelve SZnCu2Sn tetrahedra. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to two Cu1+, one Zn2+, and one Sn4+ atom to form SZnCu2Sn tetrahedra that share corners with four equivalent SeZnCu2Sn tetrahedra and corners with eight SZnCu2Sn tetrahedra. In the second S2- site, S2- is bonded to two Cu1+, one Zn2+, and one Sn4+ atom to form SZnCu2Sn tetrahedra that share corners with four equivalent SeZnCu2Sn tetrahedra and corners with eight SZnCu2Sn tetrahedra. In the third S2- site, S2- is bonded to two Cu1+, one Zn2+, and one Sn4+ atom to form SZnCu2Sn tetrahedra that share corners with four equivalent SeZnCu2Sn tetrahedra and corners with eight SZnCu2Sn tetrahedra.},
doi = {10.17188/1746253},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}