Materials Data on Al2S3 by Materials Project

Dataset · Fri Jan 11 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1280312· OSTI ID:1280312

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.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1280312
• Report Number(s): mp-643430
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Al-S
Al2S3
crystal structure