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Title: Materials Data on Cu2NiSnS4 by Materials Project

Abstract

Cu2NiSnS4 is Stannite-like structured and crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Ni2+ is bonded to four equivalent S2- atoms to form NiS4 tetrahedra that share corners with four equivalent SnS4 tetrahedra and corners with eight CuS4 tetrahedra. All Ni–S bond lengths are 2.24 Å. 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 NiS4 tetrahedra, corners with four equivalent CuS4 tetrahedra, and corners with four equivalent SnS4 tetrahedra. All Cu–S bond lengths are 2.31 Å. In the second Cu1+ site, Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with four equivalent NiS4 tetrahedra, corners with four equivalent CuS4 tetrahedra, and corners with four equivalent SnS4 tetrahedra. All Cu–S bond lengths are 2.30 Å. Sn4+ is bonded to four equivalent S2- atoms to form SnS4 tetrahedra that share corners with four equivalent NiS4 tetrahedra and corners with eight CuS4 tetrahedra. All Sn–S bond lengths are 2.49 Å. S2- is bonded to one Ni2+, two Cu1+, and one Sn4+ atom to form corner-sharing SCu2NiSn tetrahedra.

Authors:
Publication Date:
Other Number(s):
mp-1225842
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; Cu2NiSnS4; Cu-Ni-S-Sn
OSTI Identifier:
1718756
DOI:
https://doi.org/10.17188/1718756

Citation Formats

The Materials Project. Materials Data on Cu2NiSnS4 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1718756.
The Materials Project. Materials Data on Cu2NiSnS4 by Materials Project. United States. doi:https://doi.org/10.17188/1718756
The Materials Project. 2019. "Materials Data on Cu2NiSnS4 by Materials Project". United States. doi:https://doi.org/10.17188/1718756. https://www.osti.gov/servlets/purl/1718756. Pub date:Sun Jan 13 00:00:00 EST 2019
@article{osti_1718756,
title = {Materials Data on Cu2NiSnS4 by Materials Project},
author = {The Materials Project},
abstractNote = {Cu2NiSnS4 is Stannite-like structured and crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Ni2+ is bonded to four equivalent S2- atoms to form NiS4 tetrahedra that share corners with four equivalent SnS4 tetrahedra and corners with eight CuS4 tetrahedra. All Ni–S bond lengths are 2.24 Å. 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 NiS4 tetrahedra, corners with four equivalent CuS4 tetrahedra, and corners with four equivalent SnS4 tetrahedra. All Cu–S bond lengths are 2.31 Å. In the second Cu1+ site, Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with four equivalent NiS4 tetrahedra, corners with four equivalent CuS4 tetrahedra, and corners with four equivalent SnS4 tetrahedra. All Cu–S bond lengths are 2.30 Å. Sn4+ is bonded to four equivalent S2- atoms to form SnS4 tetrahedra that share corners with four equivalent NiS4 tetrahedra and corners with eight CuS4 tetrahedra. All Sn–S bond lengths are 2.49 Å. S2- is bonded to one Ni2+, two Cu1+, and one Sn4+ atom to form corner-sharing SCu2NiSn tetrahedra.},
doi = {10.17188/1718756},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}