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Title: Materials Data on Zn2Ga2S5 by Materials Project

Abstract

Zn2Ga2S5 crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Zn2Ga2S5 sheets oriented in the (0, 0, 1) direction. Zn2+ is bonded to six S2- atoms to form ZnS6 octahedra that share corners with three equivalent ZnS6 octahedra, corners with three equivalent GaS4 tetrahedra, and edges with nine equivalent ZnS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.47 Å) and three longer (2.61 Å) Zn–S bond lengths. Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with three equivalent ZnS6 octahedra and corners with six equivalent GaS4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There are one shorter (2.21 Å) and three longer (2.36 Å) Ga–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to six equivalent Zn2+ atoms to form SZn6 octahedra that share corners with six equivalent SZn3Ga tetrahedra, edges with six equivalent SZn6 octahedra, and edges with six equivalent SZn3Ga tetrahedra. In the second S2- site, S2- is bonded to three equivalent Zn2+ and one Ga3+ atom to form distorted SZn3Ga tetrahedra that share corners with three equivalent SZn6 octahedra, corners withmore » six equivalent SZn3Ga tetrahedra, and edges with three equivalent SZn6 octahedra. The corner-sharing octahedral tilt angles are 5°. In the third S2- site, S2- is bonded in a trigonal non-coplanar geometry to three equivalent Ga3+ atoms.« less

Publication Date:
Other Number(s):
mp-1093997
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; Zn2Ga2S5; Ga-S-Zn
OSTI Identifier:
1665689
DOI:
https://doi.org/10.17188/1665689

Citation Formats

The Materials Project. Materials Data on Zn2Ga2S5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1665689.
The Materials Project. Materials Data on Zn2Ga2S5 by Materials Project. United States. doi:https://doi.org/10.17188/1665689
The Materials Project. 2020. "Materials Data on Zn2Ga2S5 by Materials Project". United States. doi:https://doi.org/10.17188/1665689. https://www.osti.gov/servlets/purl/1665689. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1665689,
title = {Materials Data on Zn2Ga2S5 by Materials Project},
author = {The Materials Project},
abstractNote = {Zn2Ga2S5 crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Zn2Ga2S5 sheets oriented in the (0, 0, 1) direction. Zn2+ is bonded to six S2- atoms to form ZnS6 octahedra that share corners with three equivalent ZnS6 octahedra, corners with three equivalent GaS4 tetrahedra, and edges with nine equivalent ZnS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.47 Å) and three longer (2.61 Å) Zn–S bond lengths. Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with three equivalent ZnS6 octahedra and corners with six equivalent GaS4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There are one shorter (2.21 Å) and three longer (2.36 Å) Ga–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to six equivalent Zn2+ atoms to form SZn6 octahedra that share corners with six equivalent SZn3Ga tetrahedra, edges with six equivalent SZn6 octahedra, and edges with six equivalent SZn3Ga tetrahedra. In the second S2- site, S2- is bonded to three equivalent Zn2+ and one Ga3+ atom to form distorted SZn3Ga tetrahedra that share corners with three equivalent SZn6 octahedra, corners with six equivalent SZn3Ga tetrahedra, and edges with three equivalent SZn6 octahedra. The corner-sharing octahedral tilt angles are 5°. In the third S2- site, S2- is bonded in a trigonal non-coplanar geometry to three equivalent Ga3+ atoms.},
doi = {10.17188/1665689},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}