Materials Data on Bi4I by Materials Project

Bi4I crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are eight inequivalent Bi sites. In the first Bi site, Bi is bonded in a distorted rectangular see-saw-like geometry to three Bi and one I atom. There are two shorter (3.08 Å) and one longer (3.09 Å) Bi–Bi bond lengths. The Bi–I bond length is 3.64 Å. In the second Bi site, Bi is bonded in a 4-coordinate geometry to three Bi and three equivalent I atoms. There are one shorter (3.07 Å) and two longer (3.09 Å) Bi–Bi bond lengths. There are one shorter (3.62 Å) and two longer (3.70 Å) Bi–I bond lengths. In the third Bi site, Bi is bonded in a 4-coordinate geometry to four Bi atoms. There are a spread of Bi–Bi bond distances ranging from 3.07–3.57 Å. In the fourth Bi site, Bi is bonded in a distorted rectangular see-saw-like geometry to four Bi atoms. The Bi–Bi bond length is 3.55 Å. In the fifth Bi site, Bi is bonded in a 4-coordinate geometry to four Bi atoms. The Bi–Bi bond length is 3.12 Å. In the sixth Bi site, Bi is bonded in a 2-coordinate geometry to two equivalent Bi and two I atoms. Both Bi–Bi bond lengths are 3.11 Å. There are one shorter (3.12 Å) and one longer (3.17 Å) Bi–I bond lengths. In the seventh Bi site, Bi is bonded in a 4-coordinate geometry to four Bi atoms. The Bi–Bi bond length is 3.56 Å. In the eighth Bi site, Bi is bonded in a 4-coordinate geometry to four Bi atoms. There are two inequivalent I sites. In the first I site, I is bonded in a distorted single-bond geometry to four Bi atoms. In the second I site, I is bonded in a single-bond geometry to two Bi atoms.