Materials Data on AlBi2Te2BrCl4 by Materials Project
AlBi2Te2BrCl4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Al3+ is bonded to four Cl1- atoms to form AlCl4 tetrahedra that share a cornercorner with one BiTe3Br2Cl octahedra. The corner-sharing octahedral tilt angles are 77°. There are a spread of Al–Cl bond distances ranging from 2.15–2.17 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to three Te2-, two Br1-, and three Cl1- atoms. There are a spread of Bi–Te bond distances ranging from 3.00–3.02 Å. There are one shorter (3.36 Å) and one longer (3.39 Å) Bi–Br bond lengths. There are a spread of Bi–Cl bond distances ranging from 3.30–3.61 Å. In the second Bi3+ site, Bi3+ is bonded to three Te2-, two Br1-, and one Cl1- atom to form distorted BiTe3Br2Cl octahedra that share a cornercorner with one AlCl4 tetrahedra and edges with two equivalent BiTe3Br2Cl octahedra. There are a spread of Bi–Te bond distances ranging from 3.01–3.03 Å. There are one shorter (3.29 Å) and one longer (3.32 Å) Bi–Br bond lengths. The Bi–Cl bond length is 3.23 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 9-coordinate geometry to three Bi3+, two Br1-, and four Cl1- atoms. There are one shorter (3.75 Å) and one longer (3.77 Å) Te–Br bond lengths. There are a spread of Te–Cl bond distances ranging from 3.66–4.18 Å. In the second Te2- site, Te2- is bonded in a 9-coordinate geometry to three Bi3+, two Br1-, and four Cl1- atoms. There are one shorter (3.83 Å) and one longer (3.85 Å) Te–Br bond lengths. There are a spread of Te–Cl bond distances ranging from 3.97–4.19 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 10-coordinate geometry to four Bi3+, four Te2-, and two equivalent Cl1- atoms. Both Br–Cl bond lengths are 3.61 Å. In the second Br1- site, Br1- is bonded in a 10-coordinate geometry to four Bi3+, four Te2-, and two equivalent Cl1- atoms. Both Br–Cl bond lengths are 3.65 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+, one Bi3+, two Te2-, and one Br1- atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Al3+, one Bi3+, and two Te2- atoms. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Al3+, one Bi3+, and two Te2- atoms. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+, one Bi3+, two Te2-, and one Br1- 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:
- 1734090
- Report Number(s):
- mp-1200931
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
Similar Records
Materials Data on NaAl6Sb7(TeCl3)8 by Materials Project
Materials Data on Al3Sb7S8(BrCl6)2 by Materials Project