Materials Data on Lu4IO13 by Materials Project

Abstract

Lu4O13I crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are three inequivalent Lu sites. In the first Lu site, Lu is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Lu–O bond distances ranging from 2.12–2.50 Å. In the second Lu site, Lu is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Lu–O bond distances ranging from 2.14–2.39 Å. In the third Lu site, Lu is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Lu–O bond distances ranging from 2.12–3.06 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Lu and one I atom. The O–I bond length is 1.80 Å. In the second O site, O is bonded in a distorted single-bond geometry to two equivalent Lu and one I atom. The O–I bond length is 1.79 Å. In the third O site, O is bonded in a bent 150 degrees geometry to one Lu and one I atom. The O–I bond length is 1.81 Å. In the fourth O site, O is bonded in a trigonal non-coplanar geometry to three Lu atoms. In the fifth O site, O is bonded in a 2-coordinate geometry to two Lu and one O atom. The O–O bond length is 1.33 Å. In the sixth O site, O is bonded in a distorted T-shaped geometry to two Lu and one O atom. In the seventh O site, O is bonded in a trigonal non-coplanar geometry to three Lu atoms. In the eighth O site, O is bonded in a trigonal non-coplanar geometry to three Lu atoms. I is bonded in a tetrahedral geometry to four O atoms.