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Title: Materials Data on Al2S3 by Materials Project

Abstract

Al2S3 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Al2S3 sheet oriented in the (0, 0, 1) direction. there are twelve inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of Al–S bond distances ranging from 2.20–2.42 Å. In the second Al3+ site, Al3+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are a spread of Al–S bond distances ranging from 2.10–2.43 Å. In the third Al3+ site, Al3+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Al–S bond distances ranging from 1.88–2.89 Å. In the fourth Al3+ site, Al3+ is bonded in a distorted tetrahedral geometry to four S2- atoms. There are a spread of Al–S bond distances ranging from 1.87–2.49 Å. In the fifth Al3+ site, Al3+ is bonded in a 2-coordinate geometry to three S2- atoms. There are a spread of Al–S bond distances ranging from 2.17–2.98 Å. In the sixth Al3+ site, Al3+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are a spread of Al–S bondmore » distances ranging from 2.33–2.65 Å. In the seventh Al3+ site, Al3+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Al–S bond distances ranging from 1.96–2.54 Å. In the eighth Al3+ site, Al3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of Al–S bond distances ranging from 2.15–2.36 Å. In the ninth Al3+ site, Al3+ is bonded in a distorted L-shaped geometry to two S2- atoms. Both Al–S bond lengths are 2.31 Å. In the tenth Al3+ site, Al3+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are a spread of Al–S bond distances ranging from 2.10–2.26 Å. In the eleventh Al3+ site, Al3+ is bonded in a distorted tetrahedral geometry to four S2- atoms. There are a spread of Al–S bond distances ranging from 1.95–2.75 Å. In the twelfth Al3+ site, Al3+ is bonded in a bent 120 degrees geometry to two S2- atoms. There are one shorter (2.65 Å) and one longer (2.67 Å) Al–S bond lengths. There are eighteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to one Al3+ and one S2- atom. The S–S bond length is 1.85 Å. In the second S2- site, S2- is bonded in a 2-coordinate geometry to two Al3+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three Al3+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to two Al3+ atoms. In the fifth S2- site, S2- is bonded in an L-shaped geometry to two Al3+ atoms. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to two Al3+ and one S2- atom. In the seventh S2- site, S2- is bonded in a water-like geometry to two Al3+ atoms. In the eighth S2- site, S2- is bonded in a distorted L-shaped geometry to two Al3+ atoms. In the ninth S2- site, S2- is bonded in a bent 120 degrees geometry to two Al3+ atoms. In the tenth S2- site, S2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the eleventh S2- site, S2- is bonded in a distorted water-like geometry to three Al3+ atoms. In the twelfth S2- site, S2- is bonded in a distorted single-bond geometry to two Al3+ and one S2- atom. The S–S bond length is 2.12 Å. In the thirteenth S2- site, S2- is bonded in a distorted single-bond geometry to one Al3+ and one S2- atom. The S–S bond length is 2.11 Å. In the fourteenth S2- site, S2- is bonded in a distorted bent 120 degrees geometry to two Al3+ and one S2- atom. The S–S bond length is 2.29 Å. In the fifteenth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Al3+ atoms. In the sixteenth S2- site, S2- is bonded in a 3-coordinate geometry to three Al3+ atoms. In the seventeenth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two Al3+ and one S2- atom. In the eighteenth S2- site, S2- is bonded in a bent 120 degrees geometry to two S2- atoms.« less

Publication Date:
Other Number(s):
mp-643430
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; Al2S3; Al-S
OSTI Identifier:
1280312
DOI:
10.17188/1280312

Citation Formats

The Materials Project. Materials Data on Al2S3 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1280312.
The Materials Project. Materials Data on Al2S3 by Materials Project. United States. doi:10.17188/1280312.
The Materials Project. 2019. "Materials Data on Al2S3 by Materials Project". United States. doi:10.17188/1280312. https://www.osti.gov/servlets/purl/1280312. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1280312,
title = {Materials Data on Al2S3 by Materials Project},
author = {The Materials Project},
abstractNote = {Al2S3 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Al2S3 sheet oriented in the (0, 0, 1) direction. there are twelve inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of Al–S bond distances ranging from 2.20–2.42 Å. In the second Al3+ site, Al3+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are a spread of Al–S bond distances ranging from 2.10–2.43 Å. In the third Al3+ site, Al3+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Al–S bond distances ranging from 1.88–2.89 Å. In the fourth Al3+ site, Al3+ is bonded in a distorted tetrahedral geometry to four S2- atoms. There are a spread of Al–S bond distances ranging from 1.87–2.49 Å. In the fifth Al3+ site, Al3+ is bonded in a 2-coordinate geometry to three S2- atoms. There are a spread of Al–S bond distances ranging from 2.17–2.98 Å. In the sixth Al3+ site, Al3+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are a spread of Al–S bond distances ranging from 2.33–2.65 Å. In the seventh Al3+ site, Al3+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Al–S bond distances ranging from 1.96–2.54 Å. In the eighth Al3+ site, Al3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of Al–S bond distances ranging from 2.15–2.36 Å. In the ninth Al3+ site, Al3+ is bonded in a distorted L-shaped geometry to two S2- atoms. Both Al–S bond lengths are 2.31 Å. In the tenth Al3+ site, Al3+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are a spread of Al–S bond distances ranging from 2.10–2.26 Å. In the eleventh Al3+ site, Al3+ is bonded in a distorted tetrahedral geometry to four S2- atoms. There are a spread of Al–S bond distances ranging from 1.95–2.75 Å. In the twelfth Al3+ site, Al3+ is bonded in a bent 120 degrees geometry to two S2- atoms. There are one shorter (2.65 Å) and one longer (2.67 Å) Al–S bond lengths. There are eighteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to one Al3+ and one S2- atom. The S–S bond length is 1.85 Å. In the second S2- site, S2- is bonded in a 2-coordinate geometry to two Al3+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three Al3+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to two Al3+ atoms. In the fifth S2- site, S2- is bonded in an L-shaped geometry to two Al3+ atoms. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to two Al3+ and one S2- atom. In the seventh S2- site, S2- is bonded in a water-like geometry to two Al3+ atoms. In the eighth S2- site, S2- is bonded in a distorted L-shaped geometry to two Al3+ atoms. In the ninth S2- site, S2- is bonded in a bent 120 degrees geometry to two Al3+ atoms. In the tenth S2- site, S2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the eleventh S2- site, S2- is bonded in a distorted water-like geometry to three Al3+ atoms. In the twelfth S2- site, S2- is bonded in a distorted single-bond geometry to two Al3+ and one S2- atom. The S–S bond length is 2.12 Å. In the thirteenth S2- site, S2- is bonded in a distorted single-bond geometry to one Al3+ and one S2- atom. The S–S bond length is 2.11 Å. In the fourteenth S2- site, S2- is bonded in a distorted bent 120 degrees geometry to two Al3+ and one S2- atom. The S–S bond length is 2.29 Å. In the fifteenth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Al3+ atoms. In the sixteenth S2- site, S2- is bonded in a 3-coordinate geometry to three Al3+ atoms. In the seventeenth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two Al3+ and one S2- atom. In the eighteenth S2- site, S2- is bonded in a bent 120 degrees geometry to two S2- atoms.},
doi = {10.17188/1280312},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}

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