Materials Data on AlBi2Se2BrCl4 by Materials Project

Dataset · Sun May 03 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1747494· OSTI ID:1747494

AlBi2Se2BrCl4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Al3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Al–Cl bond distances ranging from 2.16–2.18 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to three Se2-, two Br1-, and three Cl1- atoms. There are a spread of Bi–Se bond distances ranging from 2.81–2.83 Å. There are one shorter (3.30 Å) and one longer (3.33 Å) Bi–Br bond lengths. There are a spread of Bi–Cl bond distances ranging from 3.19–3.56 Å. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to three Se2-, two Br1-, and one Cl1- atom. There are one shorter (2.82 Å) and two longer (2.83 Å) Bi–Se bond lengths. There are one shorter (3.26 Å) and one longer (3.28 Å) Bi–Br bond lengths. The Bi–Cl bond length is 3.17 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three Bi3+ and two Br1- atoms. There are one shorter (3.66 Å) and one longer (3.67 Å) Se–Br bond lengths. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three Bi3+ and two Br1- atoms. There are one shorter (3.72 Å) and one longer (3.74 Å) Se–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to four Bi3+, four Se2-, and two equivalent Cl1- atoms. Both Br–Cl bond lengths are 3.60 Å. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to four Bi3+, four Se2-, and two equivalent Cl1- atoms. Both Br–Cl bond lengths are 3.61 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+, and one Br1- atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+, one Bi3+, and one Br1- 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 distorted single-bond geometry to one Al3+ and one Bi3+ atom.

• 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: 1747494
• Report Number(s): mp-1190020
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Al-Bi-Br-Cl-Se
AlBi2Se2BrCl4
crystal structure