Materials Data on Bi4I3Br by Materials Project

Bi(BiI)2BiIBr crystallizes in the orthorhombic Cmc2_1 space group. The structure is one-dimensional and consists of four bismuth molecules; four BiI ribbons oriented in the (1, 0, 0) direction; and four BiIBr ribbons oriented in the (1, 0, 0) direction. In each BiI ribbon, there are two inequivalent Bi1+ sites. In the first Bi1+ site, Bi1+ is bonded in a rectangular see-saw-like geometry to four I1- atoms. All Bi–I bond lengths are 3.13 Å. In the second Bi1+ site, Bi1+ is bonded in a distorted single-bond geometry to one I1- atom. The Bi–I bond length is 3.87 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in an L-shaped geometry to three Bi1+ atoms. In the second I1- site, I1- is bonded in an L-shaped geometry to two equivalent Bi1+ atoms. In each BiIBr ribbon, Bi1+ is bonded in a rectangular see-saw-like geometry to two equivalent I1- and two equivalent Br1- atoms. Both Bi–I bond lengths are 3.13 Å. Both Bi–Br bond lengths are 2.96 Å. I1- is bonded in an L-shaped geometry to two equivalent Bi1+ atoms. Br1- is bonded in an L-shaped geometry to two equivalent Bi1+ atoms.