Materials Data on Al5(BiS4)3 by Materials Project
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.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1339671
- Report Number(s):
- mvc-12090
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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