Materials Data on InIO5 by Materials Project

Abstract

InO5I crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two InO5I sheets oriented in the (0, 0, 1) direction. there are two inequivalent In sites. In the first In site, In is bonded to six O atoms to form corner-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. There are a spread of In–O bond distances ranging from 2.06–2.46 Å. In the second In site, In is bonded to six O atoms to form corner-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of In–O bond distances ranging from 2.05–2.48 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one In and one I atom. The O–I bond length is 1.87 Å. In the second O site, O is bonded in a distorted single-bond geometry to one I atom. The O–I bond length is 1.80 Å. In the third O site, O is bonded in a trigonal planar geometry to two In and one O atom. The O–O bond length is 1.32 Å. In the fourth O site, O is bonded in a bent 120 degrees geometry to two equivalent In atoms. In the fifth O site, O is bonded in a bent 120 degrees geometry to two equivalent In atoms. In the sixth O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.80 Å. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one In and one I atom. The O–I bond length is 1.88 Å. There are two inequivalent I sites. In the first I site, I is bonded in a 3-coordinate geometry to three O atoms. In the second I site, I is bonded in a 3-coordinate geometry to three O atoms.