Materials Data on BiI3O11 by Materials Project

Abstract

BiO11I3 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one BiO11I3 sheet oriented in the (0, 1, 0) direction. Bi is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Bi–O bond distances ranging from 2.33–2.57 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Bi and one I atom. The O–I bond length is 1.86 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one Bi and one I atom. The O–I bond length is 1.85 Å. In the third O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.81 Å. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Bi and one I atom. The O–I bond length is 1.86 Å. In the fifth O site, O is bonded in a 1-coordinate geometry to one Bi and one I atom. The O–I bond length is 1.85 Å. In the sixth O site, O is bonded in a 2-coordinate geometry to one Bi and one I atom. The O–I bond length is 1.84 Å. In the seventh O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.84 Å. In the eighth O site, O is bonded in a 1-coordinate geometry to one Bi and two I atoms. There are one shorter (1.85 Å) and one longer (2.67 Å) O–I bond lengths. In the ninth O site, O is bonded in a bent 120 degrees geometry to one Bi and one I atom. The O–I bond length is 1.85 Å. In the tenth O site, O is bonded in a single-bond geometry to one Bi atom. In the eleventh O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 2.78 Å. There are three inequivalent I sites. In the first I site, I is bonded in a distorted trigonal non-coplanar geometry to three O atoms. In the second I site, I is bonded in a 3-coordinate geometry to five O atoms. In the third I site, I is bonded in a 3-coordinate geometry to three O atoms.