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Title: Materials Data on Al2Zn2S5 by Materials Project

Abstract

Zn2Al2S5 crystallizes in the hexagonal P6_3/mmc space group. The structure is two-dimensional and consists of two Zn2Al2S5 sheets oriented in the (0, 0, 1) direction. Zn2+ is bonded to six S2- atoms to form ZnS6 octahedra that share corners with six equivalent ZnS6 octahedra, corners with three equivalent AlS4 tetrahedra, edges with six equivalent ZnS6 octahedra, and a faceface with one ZnS6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are three shorter (2.48 Å) and three longer (2.60 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 in a 6-coordinate geometry to six equivalent Zn2+ atoms. In the second S2- site, S2- is bonded to three equivalent Zn2+ and one Al3+ atom to form distorted corner-sharing SAlZn3 trigonal pyramids. In the third S2- site, S2- is bonded in a trigonal non-coplanar geometry to three equivalent Al3+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-1096793
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; Al2Zn2S5; Al-S-Zn
OSTI Identifier:
1686917
DOI:
https://doi.org/10.17188/1686917

Citation Formats

The Materials Project. Materials Data on Al2Zn2S5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1686917.
The Materials Project. Materials Data on Al2Zn2S5 by Materials Project. United States. doi:https://doi.org/10.17188/1686917
The Materials Project. 2020. "Materials Data on Al2Zn2S5 by Materials Project". United States. doi:https://doi.org/10.17188/1686917. https://www.osti.gov/servlets/purl/1686917. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1686917,
title = {Materials Data on Al2Zn2S5 by Materials Project},
author = {The Materials Project},
abstractNote = {Zn2Al2S5 crystallizes in the hexagonal P6_3/mmc space group. The structure is two-dimensional and consists of two Zn2Al2S5 sheets oriented in the (0, 0, 1) direction. Zn2+ is bonded to six S2- atoms to form ZnS6 octahedra that share corners with six equivalent ZnS6 octahedra, corners with three equivalent AlS4 tetrahedra, edges with six equivalent ZnS6 octahedra, and a faceface with one ZnS6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are three shorter (2.48 Å) and three longer (2.60 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 in a 6-coordinate geometry to six equivalent Zn2+ atoms. In the second S2- site, S2- is bonded to three equivalent Zn2+ and one Al3+ atom to form distorted corner-sharing SAlZn3 trigonal pyramids. In the third S2- site, S2- is bonded in a trigonal non-coplanar geometry to three equivalent Al3+ atoms.},
doi = {10.17188/1686917},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}