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Title: Materials Data on AlInS3 by Materials Project

Abstract

InAlS3 crystallizes in the hexagonal P6_1 space group. The structure is three-dimensional. In3+ is bonded to five S2- atoms to form InS5 trigonal bipyramids that share corners with four equivalent AlS4 tetrahedra, an edgeedge with one AlS4 tetrahedra, and edges with two equivalent InS5 trigonal bipyramids. There are a spread of In–S bond distances ranging from 2.52–2.71 Å. Al3+ is bonded to four S2- atoms to form AlS4 tetrahedra that share corners with two equivalent AlS4 tetrahedra, corners with four equivalent InS5 trigonal bipyramids, and an edgeedge with one InS5 trigonal bipyramid. There are a spread of Al–S bond distances ranging from 2.25–2.30 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent In3+ and one Al3+ atom. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one In3+ and two equivalent Al3+ atoms. In the third S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent In3+ and one Al3+ atom.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-504482
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; AlInS3; Al-In-S
OSTI Identifier:
1261751
DOI:
10.17188/1261751

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on AlInS3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1261751.
Persson, Kristin, & Project, Materials. Materials Data on AlInS3 by Materials Project. United States. doi:10.17188/1261751.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on AlInS3 by Materials Project". United States. doi:10.17188/1261751. https://www.osti.gov/servlets/purl/1261751. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1261751,
title = {Materials Data on AlInS3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {InAlS3 crystallizes in the hexagonal P6_1 space group. The structure is three-dimensional. In3+ is bonded to five S2- atoms to form InS5 trigonal bipyramids that share corners with four equivalent AlS4 tetrahedra, an edgeedge with one AlS4 tetrahedra, and edges with two equivalent InS5 trigonal bipyramids. There are a spread of In–S bond distances ranging from 2.52–2.71 Å. Al3+ is bonded to four S2- atoms to form AlS4 tetrahedra that share corners with two equivalent AlS4 tetrahedra, corners with four equivalent InS5 trigonal bipyramids, and an edgeedge with one InS5 trigonal bipyramid. There are a spread of Al–S bond distances ranging from 2.25–2.30 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent In3+ and one Al3+ atom. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one In3+ and two equivalent Al3+ atoms. In the third S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent In3+ and one Al3+ atom.},
doi = {10.17188/1261751},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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