Materials Data on BiIO4 by Materials Project

Abstract

BiOIO3 crystallizes in the orthorhombic Pca2_1 space group. The structure is two-dimensional and consists of one BiOIO3 sheet oriented in the (0, 0, 1) direction. Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.27–2.86 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Bi3+ and one I5+ atom. The O–I bond length is 1.88 Å. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one I5+ atom. The O–I bond length is 1.86 Å. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.85 Å. I5+ is bonded in a 6-coordinate geometry to three O2- atoms.