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Title: Materials Data on Al2Zn2S5 by Materials Project

Abstract

Zn2Al2S5 crystallizes in the monoclinic P2_1 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 five ZnS4 tetrahedra and corners with five AlS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.30–2.40 Å. In the second Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with three equivalent ZnS4 tetrahedra and corners with six AlS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.32–2.41 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four S2- atoms to form AlS4 tetrahedra that share corners with three AlS4 tetrahedra and corners with five ZnS4 tetrahedra. There are a spread of Al–S bond distances ranging from 2.25–2.30 Å. In the second Al3+ site, Al3+ is bonded to four S2- atoms to form AlS4 tetrahedra that share corners with three AlS4 tetrahedra and corners with six ZnS4 tetrahedra. There are a spread of Al–S bond distances ranging from 2.27–2.30 Å. There are five inequivalent S2- sites. In the first S2- site,more » S2- is bonded to three Zn2+ and one Al3+ atom to form corner-sharing SAlZn3 tetrahedra. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Zn2+ and two Al3+ atoms. In the third S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Zn2+ and two equivalent Al3+ atoms. In the fourth S2- site, S2- is bonded in a trigonal non-coplanar geometry to two Zn2+ and one Al3+ atom. In the fifth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Zn2+ and two equivalent Al3+ atoms.« less

Publication Date:
Other Number(s):
mp-1228522
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:
1684329
DOI:
https://doi.org/10.17188/1684329

Citation Formats

The Materials Project. Materials Data on Al2Zn2S5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1684329.
The Materials Project. Materials Data on Al2Zn2S5 by Materials Project. United States. doi:https://doi.org/10.17188/1684329
The Materials Project. 2020. "Materials Data on Al2Zn2S5 by Materials Project". United States. doi:https://doi.org/10.17188/1684329. https://www.osti.gov/servlets/purl/1684329. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1684329,
title = {Materials Data on Al2Zn2S5 by Materials Project},
author = {The Materials Project},
abstractNote = {Zn2Al2S5 crystallizes in the monoclinic P2_1 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 five ZnS4 tetrahedra and corners with five AlS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.30–2.40 Å. In the second Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with three equivalent ZnS4 tetrahedra and corners with six AlS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.32–2.41 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four S2- atoms to form AlS4 tetrahedra that share corners with three AlS4 tetrahedra and corners with five ZnS4 tetrahedra. There are a spread of Al–S bond distances ranging from 2.25–2.30 Å. In the second Al3+ site, Al3+ is bonded to four S2- atoms to form AlS4 tetrahedra that share corners with three AlS4 tetrahedra and corners with six ZnS4 tetrahedra. There are a spread of Al–S bond distances ranging from 2.27–2.30 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to three Zn2+ and one Al3+ atom to form corner-sharing SAlZn3 tetrahedra. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Zn2+ and two Al3+ atoms. In the third S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Zn2+ and two equivalent Al3+ atoms. In the fourth S2- site, S2- is bonded in a trigonal non-coplanar geometry to two Zn2+ and one Al3+ atom. In the fifth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Zn2+ and two equivalent Al3+ atoms.},
doi = {10.17188/1684329},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}