Materials Data on TmI3O11 by Materials Project

Abstract

TmO11I3 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one TmO11I3 sheet oriented in the (0, 1, 0) direction. Tm is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Tm–O bond distances ranging from 2.30–2.37 Å. There are eleven 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 2.75 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one Tm and one I atom. The O–I bond length is 1.84 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one Tm and one I atom. The O–I bond length is 1.85 Å. In the fourth O site, O is bonded in a distorted single-bond geometry to one I atom. The O–I bond length is 1.85 Å. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Tm and one I atom. The O–I bond length is 1.85 Å. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Tm and one I atom. The O–I bond length is 1.84 Å. In the seventh O site, O is bonded in a 2-coordinate geometry to one Tm and one I atom. The O–I bond length is 1.85 Å. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Tm and one I atom. The O–I bond length is 1.85 Å. In the ninth O site, O is bonded in a bent 120 degrees geometry to one Tm and one I atom. The O–I bond length is 1.84 Å. In the tenth O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.81 Å. In the eleventh O site, O is bonded in a single-bond geometry to one Tm atom. There are three inequivalent I sites. In the first I site, I is bonded in a 3-coordinate geometry to four O atoms. In the second I site, I is bonded in a 4-coordinate geometry to three O atoms. In the third I site, I is bonded in a trigonal non-coplanar geometry to three O atoms.