Materials Data on AgIO3 by Materials Project

Abstract

AgIO3 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two AgIO3 sheets oriented in the (0, 0, 1) direction. Ag1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ag–O bond distances ranging from 2.37–2.64 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ag1+ and one I5+ atom. The O–I bond length is 1.86 Å. In the second O2- site, O2- is bonded to three equivalent Ag1+ and one I5+ atom to form a mixture of distorted edge and corner-sharing OAg3I tetrahedra. The O–I bond length is 1.86 Å. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.83 Å. I5+ is bonded in a 3-coordinate geometry to three O2- atoms.