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Title: Materials Data on Zn2GaCuSe4 by Materials Project

Abstract

CuZn2GaSe4 is Stannite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with three equivalent ZnSe4 tetrahedra, corners with three equivalent GaSe4 tetrahedra, and corners with six equivalent CuSe4 tetrahedra. There are three shorter (2.42 Å) and one longer (2.58 Å) Cu–Se bond lengths. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four Se2- atoms to form ZnSe4 tetrahedra that share corners with three equivalent GaSe4 tetrahedra and corners with nine ZnSe4 tetrahedra. There are one shorter (2.42 Å) and three longer (2.51 Å) Zn–Se bond lengths. In the second Zn2+ site, Zn2+ is bonded to four Se2- atoms to form ZnSe4 tetrahedra that share corners with three equivalent CuSe4 tetrahedra and corners with nine ZnSe4 tetrahedra. There are one shorter (2.45 Å) and three longer (2.53 Å) Zn–Se bond lengths. Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share corners with three equivalent CuSe4 tetrahedra, corners with three equivalent ZnSe4 tetrahedra, and corners with six equivalent GaSe4 tetrahedra. There are one shorter (2.48 Å) and three longer (2.52 Å) Ga–Semore » bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to one Cu1+ and three equivalent Ga3+ atoms to form corner-sharing SeGa3Cu tetrahedra. In the second Se2- site, Se2- is bonded to three equivalent Zn2+ and one Ga3+ atom to form corner-sharing SeZn3Ga tetrahedra. In the third Se2- site, Se2- is bonded to four Zn2+ atoms to form corner-sharing SeZn4 tetrahedra. In the fourth Se2- site, Se2- is bonded to three equivalent Cu1+ and one Zn2+ atom to form corner-sharing SeZnCu3 tetrahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-1215608
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; Zn2GaCuSe4; Cu-Ga-Se-Zn
OSTI Identifier:
1696225
DOI:
https://doi.org/10.17188/1696225

Citation Formats

The Materials Project. Materials Data on Zn2GaCuSe4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1696225.
The Materials Project. Materials Data on Zn2GaCuSe4 by Materials Project. United States. doi:https://doi.org/10.17188/1696225
The Materials Project. 2020. "Materials Data on Zn2GaCuSe4 by Materials Project". United States. doi:https://doi.org/10.17188/1696225. https://www.osti.gov/servlets/purl/1696225. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1696225,
title = {Materials Data on Zn2GaCuSe4 by Materials Project},
author = {The Materials Project},
abstractNote = {CuZn2GaSe4 is Stannite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with three equivalent ZnSe4 tetrahedra, corners with three equivalent GaSe4 tetrahedra, and corners with six equivalent CuSe4 tetrahedra. There are three shorter (2.42 Å) and one longer (2.58 Å) Cu–Se bond lengths. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four Se2- atoms to form ZnSe4 tetrahedra that share corners with three equivalent GaSe4 tetrahedra and corners with nine ZnSe4 tetrahedra. There are one shorter (2.42 Å) and three longer (2.51 Å) Zn–Se bond lengths. In the second Zn2+ site, Zn2+ is bonded to four Se2- atoms to form ZnSe4 tetrahedra that share corners with three equivalent CuSe4 tetrahedra and corners with nine ZnSe4 tetrahedra. There are one shorter (2.45 Å) and three longer (2.53 Å) Zn–Se bond lengths. Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share corners with three equivalent CuSe4 tetrahedra, corners with three equivalent ZnSe4 tetrahedra, and corners with six equivalent GaSe4 tetrahedra. There are one shorter (2.48 Å) and three longer (2.52 Å) Ga–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to one Cu1+ and three equivalent Ga3+ atoms to form corner-sharing SeGa3Cu tetrahedra. In the second Se2- site, Se2- is bonded to three equivalent Zn2+ and one Ga3+ atom to form corner-sharing SeZn3Ga tetrahedra. In the third Se2- site, Se2- is bonded to four Zn2+ atoms to form corner-sharing SeZn4 tetrahedra. In the fourth Se2- site, Se2- is bonded to three equivalent Cu1+ and one Zn2+ atom to form corner-sharing SeZnCu3 tetrahedra.},
doi = {10.17188/1696225},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}