Materials Data on LaBr3O7 by Materials Project

Abstract

(La(O2Br)3)2O2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of one hydrogen peroxide molecule and one La(O2Br)3 framework. In the La(O2Br)3 framework, La is bonded in a distorted octahedral geometry to six O atoms. There are a spread of La–O bond distances ranging from 2.37–2.51 Å. There are six inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one La and one Br atom. The O–Br bond length is 1.72 Å. In the second O site, O is bonded in a linear geometry to one La and one Br atom. The O–Br bond length is 1.72 Å. In the third O site, O is bonded in a linear geometry to one La and one Br atom. The O–Br bond length is 1.73 Å. In the fourth O site, O is bonded in a bent 150 degrees geometry to one La and one Br atom. The O–Br bond length is 1.86 Å. In the fifth O site, O is bonded in a 2-coordinate geometry to one La and one Br atom. The O–Br bond length is 1.80 Å. In the sixth O site, O is bonded in a trigonal planar geometry to one La and two Br atoms. There are one shorter (2.07 Å) and one longer (2.18 Å) O–Br bond lengths. There are three inequivalent Br sites. In the first Br site, Br is bonded in a water-like geometry to two O atoms. In the second Br site, Br is bonded in a bent 150 degrees geometry to two O atoms. In the third Br site, Br is bonded in a T-shaped geometry to three O atoms.