Materials Data on LaIO3 by Materials Project

Abstract

LaO3I crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two LaO3I sheets oriented in the (1, 0, 0) direction. La is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of La–O bond distances ranging from 2.42–2.74 Å. There are three inequivalent O sites. In the first O site, O is bonded in a T-shaped geometry to one La and two equivalent I atoms. Both O–I bond lengths are 2.09 Å. In the second O site, O is bonded in a distorted trigonal planar geometry to two equivalent La and one I atom. The O–I bond length is 1.90 Å. In the third O site, O is bonded to four equivalent La atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. I is bonded in a T-shaped geometry to three O atoms.