DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Zn3(GaS3)2 by Materials Project

Abstract

Zn3(GaS3)2 crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one Zn3(GaS3)2 sheet oriented in the (0, 0, 1) direction. there are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with three equivalent GaS6 octahedra, corners with three equivalent GaS4 tetrahedra, and corners with six equivalent ZnS4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are one shorter (2.26 Å) and three longer (2.36 Å) Zn–S bond lengths. In the second Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with three equivalent GaS6 octahedra and corners with nine ZnS4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There are three shorter (2.30 Å) and one longer (2.49 Å) Zn–S bond lengths. In the third Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. There are three shorter (2.31 Å) and one longer (2.48 Å) Zn–S bond lengths. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with three equivalent ZnS4more » tetrahedra and corners with six equivalent GaS4 tetrahedra. There are one shorter (2.33 Å) and three longer (2.34 Å) Ga–S bond lengths. In the second Ga3+ site, Ga3+ is bonded to six S2- atoms to form GaS6 octahedra that share corners with six ZnS4 tetrahedra and edges with six equivalent GaS6 octahedra. There are three shorter (2.49 Å) and three longer (2.57 Å) Ga–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to three equivalent Ga3+ atoms. In the second S2- site, S2- is bonded to three equivalent Zn2+ and one Ga3+ atom to form SZn3Ga tetrahedra that share corners with six equivalent SZn3Ga tetrahedra and corners with three equivalent SZnGa3 trigonal pyramids. In the third S2- site, S2- is bonded to one Zn2+ and three equivalent Ga3+ atoms to form a mixture of distorted corner and edge-sharing SZnGa3 trigonal pyramids. In the fourth S2- site, S2- is bonded to one Zn2+ and three equivalent Ga3+ atoms to form a mixture of distorted corner and edge-sharing SZnGa3 tetrahedra. In the fifth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the sixth S2- site, S2- is bonded in a trigonal non-coplanar geometry to three equivalent Zn2+ atoms.« less

Publication Date:
Other Number(s):
mp-1096788
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; Zn3(GaS3)2; Ga-S-Zn
OSTI Identifier:
1749450
DOI:
https://doi.org/10.17188/1749450

Citation Formats

The Materials Project. Materials Data on Zn3(GaS3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1749450.
The Materials Project. Materials Data on Zn3(GaS3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1749450
The Materials Project. 2020. "Materials Data on Zn3(GaS3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1749450. https://www.osti.gov/servlets/purl/1749450. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1749450,
title = {Materials Data on Zn3(GaS3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Zn3(GaS3)2 crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one Zn3(GaS3)2 sheet oriented in the (0, 0, 1) direction. there are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with three equivalent GaS6 octahedra, corners with three equivalent GaS4 tetrahedra, and corners with six equivalent ZnS4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are one shorter (2.26 Å) and three longer (2.36 Å) Zn–S bond lengths. In the second Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with three equivalent GaS6 octahedra and corners with nine ZnS4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There are three shorter (2.30 Å) and one longer (2.49 Å) Zn–S bond lengths. In the third Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. There are three shorter (2.31 Å) and one longer (2.48 Å) Zn–S bond lengths. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with three equivalent ZnS4 tetrahedra and corners with six equivalent GaS4 tetrahedra. There are one shorter (2.33 Å) and three longer (2.34 Å) Ga–S bond lengths. In the second Ga3+ site, Ga3+ is bonded to six S2- atoms to form GaS6 octahedra that share corners with six ZnS4 tetrahedra and edges with six equivalent GaS6 octahedra. There are three shorter (2.49 Å) and three longer (2.57 Å) Ga–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to three equivalent Ga3+ atoms. In the second S2- site, S2- is bonded to three equivalent Zn2+ and one Ga3+ atom to form SZn3Ga tetrahedra that share corners with six equivalent SZn3Ga tetrahedra and corners with three equivalent SZnGa3 trigonal pyramids. In the third S2- site, S2- is bonded to one Zn2+ and three equivalent Ga3+ atoms to form a mixture of distorted corner and edge-sharing SZnGa3 trigonal pyramids. In the fourth S2- site, S2- is bonded to one Zn2+ and three equivalent Ga3+ atoms to form a mixture of distorted corner and edge-sharing SZnGa3 tetrahedra. In the fifth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the sixth S2- site, S2- is bonded in a trigonal non-coplanar geometry to three equivalent Zn2+ atoms.},
doi = {10.17188/1749450},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}