Materials Data on AlBiSeCl4 by Materials Project
AlBiSeCl4 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Al3+ is bonded to four Cl1- atoms to form AlCl4 tetrahedra that share corners with three equivalent BiSe3Cl3 octahedra. The corner-sharing octahedra tilt angles range from 52–70°. There are a spread of Al–Cl bond distances ranging from 2.13–2.19 Å. Bi3+ is bonded to three equivalent Se2- and three Cl1- atoms to form BiSe3Cl3 octahedra that share corners with three equivalent AlCl4 tetrahedra and edges with three equivalent BiSe3Cl3 octahedra. There are a spread of Bi–Se bond distances ranging from 2.80–2.86 Å. There are a spread of Bi–Cl bond distances ranging from 3.05–3.23 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent Bi3+ atoms. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Al3+ and one Bi3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Al3+ and one Bi3+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Al3+ and one Bi3+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ 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:
- 1279632
- Report Number(s):
- mp-637206
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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