Materials Data on Al3Bi5I12 by Materials Project
Al3Bi5I12 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of two Al3Bi5I12 ribbons oriented in the (0, 0, 1) direction. there are two inequivalent Al sites. In the first Al site, Al is bonded in a tetrahedral geometry to four I atoms. There are a spread of Al–I bond distances ranging from 2.56–2.58 Å. In the second Al site, Al is bonded in a tetrahedral geometry to four I atoms. There are a spread of Al–I bond distances ranging from 2.54–2.59 Å. There are four inequivalent Bi sites. In the first Bi site, Bi is bonded in a 2-coordinate geometry to four Bi and one I atom. There are a spread of Bi–Bi bond distances ranging from 3.05–3.43 Å. The Bi–I bond length is 3.68 Å. In the second Bi site, Bi is bonded in a 3-coordinate geometry to three Bi atoms. The Bi–Bi bond length is 3.05 Å. In the third Bi site, Bi is bonded in a 6-coordinate geometry to four Bi and two equivalent I atoms. The Bi–Bi bond length is 3.16 Å. Both Bi–I bond lengths are 3.69 Å. In the fourth Bi site, Bi is bonded in a 6-coordinate geometry to three Bi and three I atoms. All Bi–I bond lengths are 3.57 Å. There are seven inequivalent I sites. In the first I site, I is bonded in a single-bond geometry to one Al atom. In the second I site, I is bonded in a single-bond geometry to one Al and one Bi atom. In the third I site, I is bonded in a single-bond geometry to one Al and one Bi atom. In the fourth I site, I is bonded in a single-bond geometry to one Al atom. In the fifth I site, I is bonded in a single-bond geometry to one Al and one Bi atom. In the sixth I site, I is bonded in a single-bond geometry to one Al and one Bi atom. In the seventh I site, I is bonded in a single-bond geometry to one Al atom.