Materials Data on ErI3O10 by Materials Project

Abstract

ErO10I3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Er is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Er–O bond distances ranging from 2.21–2.75 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Er and one I atom. The O–I bond length is 1.88 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one Er and one I atom. The O–I bond length is 1.90 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one Er and one O atom. The O–O bond length is 1.34 Å. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Er and one I atom. The O–I bond length is 1.87 Å. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one Er, one O, and one I atom. The O–O bond length is 1.43 Å. The O–I bond length is 2.38 Å. In the sixth O site, O is bonded in a water-like geometry to one O and one I atom. The O–I bond length is 2.02 Å. In the seventh O site, O is bonded in a trigonal planar geometry to one Er and two equivalent I atoms. There are one shorter (1.99 Å) and one longer (2.24 Å) O–I bond lengths. In the eighth O site, O is bonded in a water-like geometry to two O atoms. The O–O bond length is 1.42 Å. In the ninth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Er, one O, and one I atom. The O–I bond length is 2.33 Å. In the tenth O site, O is bonded in a bent 120 degrees geometry to one Er and one I atom. The O–I bond length is 1.89 Å. There are three inequivalent I sites. In the first I site, I is bonded in a distorted T-shaped geometry to three O atoms. In the second I site, I is bonded in a distorted T-shaped geometry to three O atoms. In the third I site, I is bonded in a distorted T-shaped geometry to three O atoms.