Materials Data on MgIO12 by Materials Project

Abstract

MgO10IO2 crystallizes in the monoclinic Pc space group. The structure is one-dimensional and consists of two oxygen molecules and one MgO10I ribbon oriented in the (0, 0, 1) direction. In the MgO10I ribbon, Mg is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 1.99–2.30 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.89 Å. In the second O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.91 Å. In the third O site, O is bonded in an L-shaped geometry to one Mg and one I atom. The O–I bond length is 1.89 Å. In the fourth O site, O is bonded in an L-shaped geometry to one Mg and one I atom. The O–I bond length is 1.88 Å. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Mg and one I atom. The O–I bond length is 1.88 Å. In the sixth O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.88 Å. In the seventh O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.26 Å. In the eighth O site, O is bonded in a bent 120 degrees geometry to two O atoms. The O–O bond length is 1.32 Å. In the ninth O site, O is bonded in a bent 150 degrees geometry to two equivalent Mg atoms. In the tenth O site, O is bonded in a bent 120 degrees geometry to one Mg and one O atom. I is bonded in an octahedral geometry to six O atoms.