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.