Materials Data on AlBiTeCl4 by Materials Project

Abstract

AlBiTeCl4 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 BiTe3Cl3 octahedra. The corner-sharing octahedra tilt angles range from 47–72°. There are a spread of Al–Cl bond distances ranging from 2.13–2.18 Å. Bi3+ is bonded to three equivalent Te2- and three Cl1- atoms to form distorted BiTe3Cl3 octahedra that share corners with three equivalent AlCl4 tetrahedra and edges with three equivalent BiTe3Cl3 octahedra. There are a spread of Bi–Te bond distances ranging from 2.99–3.05 Å. There are a spread of Bi–Cl bond distances ranging from 3.10–3.34 Å. Te2- is bonded in a 7-coordinate geometry to three equivalent Bi3+ and six Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 3.81–4.08 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Al3+, one Bi3+, and one Te2- atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Al3+, one Bi3+, and two equivalent Te2- atoms. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Al3+, one Bi3+, and two equivalent Te2- atoms. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ and one Te2- atom.