Materials Data on LuI3O10 by Materials Project

Abstract

LuO10I3 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of four LuO10I3 sheets oriented in the (1, 0, 0) direction. Lu is bonded in a distorted pentagonal bipyramidal geometry to seven O atoms. There are a spread of Lu–O bond distances ranging from 2.22–2.37 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Lu and one I atom. The O–I bond length is 1.86 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one Lu and one I atom. The O–I bond length is 1.82 Å. In the third O site, O is bonded in a distorted single-bond geometry to one I atom. The O–I bond length is 1.84 Å. In the fourth O site, O is bonded in a single-bond geometry to one Lu atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one I atom. The O–I bond length is 1.84 Å. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Lu and one I atom. The O–I bond length is 1.86 Å. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Lu and one I atom. The O–I bond length is 1.85 Å. In the eighth O site, O is bonded in a distorted single-bond geometry to one I atom. The O–I bond length is 1.84 Å. In the ninth O site, O is bonded in a bent 120 degrees geometry to one Lu and one I atom. The O–I bond length is 1.85 Å. In the tenth O site, O is bonded in a bent 120 degrees geometry to one Lu and one I atom. The O–I bond length is 1.84 Å. There are three inequivalent I sites. In the first I site, I is bonded in a 4-coordinate geometry to three O atoms. In the second I site, I is bonded in a 5-coordinate geometry to three O atoms. In the third I site, I is bonded in a 4-coordinate geometry to three O atoms.