Materials Data on LuBr3O8 by Materials Project

Abstract

LuO8Br3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one LuO8Br3 sheet oriented in the (1, 0, 0) direction. Lu is bonded in a 5-coordinate geometry to seven O atoms. There are a spread of Lu–O bond distances ranging from 2.11–2.84 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Lu, one O, and one Br atom. The O–O bond length is 1.31 Å. The O–Br bond length is 2.57 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one Lu and one Br atom. The O–Br bond length is 1.73 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one Lu and one O atom. The O–O bond length is 1.25 Å. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Lu and one Br atom. The O–Br bond length is 1.76 Å. In the fifth O site, O is bonded in a 2-coordinate geometry to one Lu and one Br atom. The O–Br bond length is 1.82 Å. In the sixth O site, O is bonded in a single-bond geometry to one O atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Lu and one Br atom. The O–Br bond length is 1.74 Å. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Lu and one Br atom. The O–Br bond length is 1.79 Å. There are three inequivalent Br sites. In the first Br site, Br is bonded in a water-like geometry to three O atoms. In the second Br site, Br is bonded in a distorted bent 120 degrees geometry to two O atoms. In the third Br site, Br is bonded in a single-bond geometry to one O atom.