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

Abstract

Zn3(GaS3)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with two equivalent ZnS4 tetrahedra, corners with five equivalent GaS5 trigonal bipyramids, and edges with two equivalent ZnS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.40–2.50 Å. In the second Zn2+ site, Zn2+ is bonded in a see-saw-like geometry to four S2- atoms. There are two shorter (2.20 Å) and two longer (2.72 Å) Zn–S bond lengths. Ga3+ is bonded to five S2- atoms to form GaS5 trigonal bipyramids that share corners with five equivalent ZnS4 tetrahedra and edges with two equivalent GaS5 trigonal bipyramids. There are a spread of Ga–S bond distances ranging from 2.32–2.56 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to one Zn2+ and two equivalent Ga3+ atoms. In the second S2- site, S2- is bonded to three equivalent Zn2+ and one Ga3+ atom to form a mixture of distorted corner and edge-sharing SZn3Ga tetrahedra. In the third S2- site, S2- is bondedmore » in a distorted rectangular see-saw-like geometry to two Zn2+ and two equivalent Ga3+ atoms.« less

Publication Date:
Other Number(s):
mp-1096849
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:
1664252
DOI:
https://doi.org/10.17188/1664252

Citation Formats

The Materials Project. Materials Data on Zn3(GaS3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1664252.
The Materials Project. Materials Data on Zn3(GaS3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1664252
The Materials Project. 2020. "Materials Data on Zn3(GaS3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1664252. https://www.osti.gov/servlets/purl/1664252. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1664252,
title = {Materials Data on Zn3(GaS3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Zn3(GaS3)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with two equivalent ZnS4 tetrahedra, corners with five equivalent GaS5 trigonal bipyramids, and edges with two equivalent ZnS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.40–2.50 Å. In the second Zn2+ site, Zn2+ is bonded in a see-saw-like geometry to four S2- atoms. There are two shorter (2.20 Å) and two longer (2.72 Å) Zn–S bond lengths. Ga3+ is bonded to five S2- atoms to form GaS5 trigonal bipyramids that share corners with five equivalent ZnS4 tetrahedra and edges with two equivalent GaS5 trigonal bipyramids. There are a spread of Ga–S bond distances ranging from 2.32–2.56 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to one Zn2+ and two equivalent Ga3+ atoms. In the second S2- site, S2- is bonded to three equivalent Zn2+ and one Ga3+ atom to form a mixture of distorted corner and edge-sharing SZn3Ga tetrahedra. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Zn2+ and two equivalent Ga3+ atoms.},
doi = {10.17188/1664252},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}