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Title: Materials Data on ZnGaPSe by Materials Project

Abstract

ZnGaPSe is Stannite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Zn2+ is bonded to one P3- and three equivalent Se2- atoms to form ZnPSe3 tetrahedra that share corners with six equivalent ZnPSe3 tetrahedra and corners with six equivalent GaP3Se tetrahedra. The Zn–P bond length is 2.36 Å. All Zn–Se bond lengths are 2.48 Å. Ga3+ is bonded to three equivalent P3- and one Se2- atom to form GaP3Se tetrahedra that share corners with six equivalent ZnPSe3 tetrahedra and corners with six equivalent GaP3Se tetrahedra. All Ga–P bond lengths are 2.39 Å. The Ga–Se bond length is 2.51 Å. P3- is bonded to one Zn2+ and three equivalent Ga3+ atoms to form PZnGa3 tetrahedra that share corners with six equivalent PZnGa3 tetrahedra and corners with six equivalent SeZn3Ga tetrahedra. Se2- is bonded to three equivalent Zn2+ and one Ga3+ atom to form SeZn3Ga tetrahedra that share corners with six equivalent PZnGa3 tetrahedra and corners with six equivalent SeZn3Ga tetrahedra.

Publication Date:
Other Number(s):
mp-1215439
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; ZnGaPSe; Ga-P-Se-Zn
OSTI Identifier:
1653069
DOI:
https://doi.org/10.17188/1653069

Citation Formats

The Materials Project. Materials Data on ZnGaPSe by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1653069.
The Materials Project. Materials Data on ZnGaPSe by Materials Project. United States. doi:https://doi.org/10.17188/1653069
The Materials Project. 2020. "Materials Data on ZnGaPSe by Materials Project". United States. doi:https://doi.org/10.17188/1653069. https://www.osti.gov/servlets/purl/1653069. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1653069,
title = {Materials Data on ZnGaPSe by Materials Project},
author = {The Materials Project},
abstractNote = {ZnGaPSe is Stannite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Zn2+ is bonded to one P3- and three equivalent Se2- atoms to form ZnPSe3 tetrahedra that share corners with six equivalent ZnPSe3 tetrahedra and corners with six equivalent GaP3Se tetrahedra. The Zn–P bond length is 2.36 Å. All Zn–Se bond lengths are 2.48 Å. Ga3+ is bonded to three equivalent P3- and one Se2- atom to form GaP3Se tetrahedra that share corners with six equivalent ZnPSe3 tetrahedra and corners with six equivalent GaP3Se tetrahedra. All Ga–P bond lengths are 2.39 Å. The Ga–Se bond length is 2.51 Å. P3- is bonded to one Zn2+ and three equivalent Ga3+ atoms to form PZnGa3 tetrahedra that share corners with six equivalent PZnGa3 tetrahedra and corners with six equivalent SeZn3Ga tetrahedra. Se2- is bonded to three equivalent Zn2+ and one Ga3+ atom to form SeZn3Ga tetrahedra that share corners with six equivalent PZnGa3 tetrahedra and corners with six equivalent SeZn3Ga tetrahedra.},
doi = {10.17188/1653069},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}