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Title: Materials Data on Al2ZnS4 by Materials Project

Abstract

ZnAl2S4 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of two ZnAl2S4 sheets oriented in the (0, 0, 1) direction. Zn2+ is bonded to four S2- atoms to form distorted ZnS4 tetrahedra that share corners with three equivalent AlS6 octahedra and corners with six equivalent ZnS4 tetrahedra. The corner-sharing octahedral tilt angles are 63°. There are three shorter (2.19 Å) and one longer (3.12 Å) Zn–S bond lengths. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six S2- atoms to form AlS6 octahedra that share corners with three equivalent ZnS4 tetrahedra, corners with three equivalent AlS4 tetrahedra, and edges with six equivalent AlS6 octahedra. There are three shorter (2.40 Å) and three longer (2.61 Å) Al–S bond lengths. In the second Al3+ site, Al3+ is bonded to four S2- atoms to form AlS4 tetrahedra that share corners with three equivalent AlS6 octahedra and corners with six equivalent AlS4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are one shorter (2.20 Å) and three longer (2.34 Å) Al–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to one Zn2+ andmore » three equivalent Al3+ atoms to form distorted corner-sharing SAl3Zn tetrahedra. In the second S2- site, S2- is bonded in a trigonal planar geometry to three equivalent Zn2+ atoms. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. In the fourth S2- site, S2- is bonded in a trigonal non-coplanar geometry to three equivalent Al3+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1096822
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Al2ZnS4; Al-S-Zn
OSTI Identifier:
1663597
DOI:
https://doi.org/10.17188/1663597

Citation Formats

The Materials Project. Materials Data on Al2ZnS4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1663597.
The Materials Project. Materials Data on Al2ZnS4 by Materials Project. United States. doi:https://doi.org/10.17188/1663597
The Materials Project. 2020. "Materials Data on Al2ZnS4 by Materials Project". United States. doi:https://doi.org/10.17188/1663597. https://www.osti.gov/servlets/purl/1663597. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1663597,
title = {Materials Data on Al2ZnS4 by Materials Project},
author = {The Materials Project},
abstractNote = {ZnAl2S4 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of two ZnAl2S4 sheets oriented in the (0, 0, 1) direction. Zn2+ is bonded to four S2- atoms to form distorted ZnS4 tetrahedra that share corners with three equivalent AlS6 octahedra and corners with six equivalent ZnS4 tetrahedra. The corner-sharing octahedral tilt angles are 63°. There are three shorter (2.19 Å) and one longer (3.12 Å) Zn–S bond lengths. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six S2- atoms to form AlS6 octahedra that share corners with three equivalent ZnS4 tetrahedra, corners with three equivalent AlS4 tetrahedra, and edges with six equivalent AlS6 octahedra. There are three shorter (2.40 Å) and three longer (2.61 Å) Al–S bond lengths. In the second Al3+ site, Al3+ is bonded to four S2- atoms to form AlS4 tetrahedra that share corners with three equivalent AlS6 octahedra and corners with six equivalent AlS4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are one shorter (2.20 Å) and three longer (2.34 Å) Al–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to one Zn2+ and three equivalent Al3+ atoms to form distorted corner-sharing SAl3Zn tetrahedra. In the second S2- site, S2- is bonded in a trigonal planar geometry to three equivalent Zn2+ atoms. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. In the fourth S2- site, S2- is bonded in a trigonal non-coplanar geometry to three equivalent Al3+ atoms.},
doi = {10.17188/1663597},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}