Materials Data on AlBiBr6 by Materials Project
AlBiBr6 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one AlBiBr6 sheet oriented in the (0, 1, 0) direction. Al3+ is bonded in a tetrahedral geometry to four Br1- atoms. There are two shorter (2.31 Å) and two longer (2.36 Å) Al–Br bond lengths. Bi3+ is bonded in a 7-coordinate geometry to seven Br1- atoms. There are a spread of Bi–Br bond distances ranging from 2.61–3.56 Å. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Bi3+ atom. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to one Al3+ and one Bi3+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Al3+ and one Bi3+ atom. In the fourth Br1- site, Br1- is bonded in a distorted water-like geometry to one Al3+ and one Bi3+ atom. In the fifth Br1- site, Br1- is bonded in a distorted single-bond geometry to one Al3+ and one Bi3+ atom. In the sixth Br1- site, Br1- is bonded in a water-like geometry to two equivalent Bi3+ atoms.