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Title: Materials Data on Al2Zn2S5 by Materials Project

Abstract

Zn2Al2S5 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Zn2Al2S5 sheet 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 AlS4 tetrahedra, and edges with nine equivalent ZnS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.48 Å) and three longer (2.59 Å) Zn–S bond lengths. Al3+ is bonded to four S2- atoms to form AlS4 tetrahedra that share corners with three equivalent ZnS6 octahedra and corners with six equivalent AlS4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. There are one shorter (2.18 Å) and three longer (2.34 Å) Al–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 SAlZn3 trigonal pyramids, edges with six equivalent SZn6 octahedra, and edges with six equivalent SAlZn3 trigonal pyramids. In the second S2- site, S2- is bonded to three equivalent Zn2+ and one Al3+ atom to form distorted SAlZn3 trigonal pyramids that share corners with three equivalent SZn6more » octahedra, corners with six equivalent SAlZn3 trigonal pyramids, and edges with three equivalent SZn6 octahedra. The corner-sharing octahedral tilt angles are 4°. In the third S2- site, S2- is bonded in a trigonal non-coplanar geometry to three equivalent Al3+ atoms.« less

Publication Date:
Other Number(s):
mp-1096785
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; Al2Zn2S5; Al-S-Zn
OSTI Identifier:
1664262
DOI:
https://doi.org/10.17188/1664262

Citation Formats

The Materials Project. Materials Data on Al2Zn2S5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1664262.
The Materials Project. Materials Data on Al2Zn2S5 by Materials Project. United States. doi:https://doi.org/10.17188/1664262
The Materials Project. 2020. "Materials Data on Al2Zn2S5 by Materials Project". United States. doi:https://doi.org/10.17188/1664262. https://www.osti.gov/servlets/purl/1664262. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1664262,
title = {Materials Data on Al2Zn2S5 by Materials Project},
author = {The Materials Project},
abstractNote = {Zn2Al2S5 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Zn2Al2S5 sheet 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 AlS4 tetrahedra, and edges with nine equivalent ZnS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.48 Å) and three longer (2.59 Å) Zn–S bond lengths. Al3+ is bonded to four S2- atoms to form AlS4 tetrahedra that share corners with three equivalent ZnS6 octahedra and corners with six equivalent AlS4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. There are one shorter (2.18 Å) and three longer (2.34 Å) Al–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 SAlZn3 trigonal pyramids, edges with six equivalent SZn6 octahedra, and edges with six equivalent SAlZn3 trigonal pyramids. In the second S2- site, S2- is bonded to three equivalent Zn2+ and one Al3+ atom to form distorted SAlZn3 trigonal pyramids that share corners with three equivalent SZn6 octahedra, corners with six equivalent SAlZn3 trigonal pyramids, and edges with three equivalent SZn6 octahedra. The corner-sharing octahedral tilt angles are 4°. In the third S2- site, S2- is bonded in a trigonal non-coplanar geometry to three equivalent Al3+ atoms.},
doi = {10.17188/1664262},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}