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Title: Materials Data on Al5(BiS4)3 by Materials Project

Abstract

Al5(BiS4)3 crystallizes in the tetragonal P-42c space group. The structure is three-dimensional. there are six inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four S2- atoms to form edge-sharing AlS4 tetrahedra. There are two shorter (2.28 Å) and two longer (2.29 Å) Al–S bond lengths. In the second Al3+ site, Al3+ is bonded to four S2- atoms to form edge-sharing AlS4 tetrahedra. There are two shorter (2.24 Å) and two longer (2.31 Å) Al–S bond lengths. In the third Al3+ site, Al3+ is bonded to four equivalent S2- atoms to form edge-sharing AlS4 tetrahedra. All Al–S bond lengths are 2.29 Å. In the fourth Al3+ site, Al3+ is bonded to four S2- atoms to form edge-sharing AlS4 tetrahedra. All Al–S bond lengths are 2.28 Å. In the fifth Al3+ site, Al3+ is bonded to four equivalent S2- atoms to form edge-sharing AlS4 tetrahedra. All Al–S bond lengths are 2.29 Å. In the sixth Al3+ site, Al3+ is bonded to four S2- atoms to form edge-sharing AlS4 tetrahedra. There are two shorter (2.24 Å) and two longer (2.30 Å) Al–S bond lengths. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded inmore » a rectangular see-saw-like geometry to four S2- atoms. There are two shorter (2.84 Å) and two longer (2.85 Å) Bi–S bond lengths. In the second Bi3+ site, Bi3+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are two shorter (2.79 Å) and two longer (2.85 Å) Bi–S bond lengths. In the third Bi3+ site, Bi3+ is bonded in a square co-planar geometry to four S2- atoms. There are two shorter (2.76 Å) and two longer (2.84 Å) Bi–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two Al3+ and one Bi3+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two Al3+ and one Bi3+ atom. In the third S2- site, S2- is bonded in a distorted water-like geometry to one Al3+ and one Bi3+ atom. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to two Al3+ and one Bi3+ atom. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to two Al3+ and one Bi3+ atom. In the sixth S2- site, S2- is bonded in a distorted water-like geometry to one Al3+ and one Bi3+ atom.« less

Authors:
Publication Date:
Other Number(s):
mvc-12090
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; Al5(BiS4)3; Al-Bi-S
OSTI Identifier:
1339671
DOI:
https://doi.org/10.17188/1339671

Citation Formats

The Materials Project. Materials Data on Al5(BiS4)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1339671.
The Materials Project. Materials Data on Al5(BiS4)3 by Materials Project. United States. doi:https://doi.org/10.17188/1339671
The Materials Project. 2020. "Materials Data on Al5(BiS4)3 by Materials Project". United States. doi:https://doi.org/10.17188/1339671. https://www.osti.gov/servlets/purl/1339671. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1339671,
title = {Materials Data on Al5(BiS4)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Al5(BiS4)3 crystallizes in the tetragonal P-42c space group. The structure is three-dimensional. there are six inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four S2- atoms to form edge-sharing AlS4 tetrahedra. There are two shorter (2.28 Å) and two longer (2.29 Å) Al–S bond lengths. In the second Al3+ site, Al3+ is bonded to four S2- atoms to form edge-sharing AlS4 tetrahedra. There are two shorter (2.24 Å) and two longer (2.31 Å) Al–S bond lengths. In the third Al3+ site, Al3+ is bonded to four equivalent S2- atoms to form edge-sharing AlS4 tetrahedra. All Al–S bond lengths are 2.29 Å. In the fourth Al3+ site, Al3+ is bonded to four S2- atoms to form edge-sharing AlS4 tetrahedra. All Al–S bond lengths are 2.28 Å. In the fifth Al3+ site, Al3+ is bonded to four equivalent S2- atoms to form edge-sharing AlS4 tetrahedra. All Al–S bond lengths are 2.29 Å. In the sixth Al3+ site, Al3+ is bonded to four S2- atoms to form edge-sharing AlS4 tetrahedra. There are two shorter (2.24 Å) and two longer (2.30 Å) Al–S bond lengths. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are two shorter (2.84 Å) and two longer (2.85 Å) Bi–S bond lengths. In the second Bi3+ site, Bi3+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are two shorter (2.79 Å) and two longer (2.85 Å) Bi–S bond lengths. In the third Bi3+ site, Bi3+ is bonded in a square co-planar geometry to four S2- atoms. There are two shorter (2.76 Å) and two longer (2.84 Å) Bi–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two Al3+ and one Bi3+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two Al3+ and one Bi3+ atom. In the third S2- site, S2- is bonded in a distorted water-like geometry to one Al3+ and one Bi3+ atom. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to two Al3+ and one Bi3+ atom. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to two Al3+ and one Bi3+ atom. In the sixth S2- site, S2- is bonded in a distorted water-like geometry to one Al3+ and one Bi3+ atom.},
doi = {10.17188/1339671},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat May 02 00:00:00 EDT 2020},
month = {Sat May 02 00:00:00 EDT 2020}
}