Materials Data on Bi5IO7 by Materials Project

Abstract

Bi5O7I crystallizes in the orthorhombic Ibca space group. The structure is three-dimensional. there are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- and one I1- atom. There are a spread of Bi–O bond distances ranging from 2.20–2.79 Å. The Bi–I bond length is 3.74 Å. In the second Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- and one I1- atom. There are a spread of Bi–O bond distances ranging from 2.15–2.68 Å. The Bi–I bond length is 3.89 Å. In the third Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and two equivalent I1- atoms. There are two shorter (2.21 Å) and two longer (2.25 Å) Bi–O bond lengths. Both Bi–I bond lengths are 3.78 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Bi3+ and one I1- atom. The O–I bond length is 3.61 Å. In the fourth O2- site, O2- is bonded to four equivalent Bi3+ atoms to form distorted edge-sharing OBi4 tetrahedra. I1- is bonded in a 6-coordinate geometry to six Bi3+ and two equivalent O2- atoms.