Materials Data on LaBrO2 by Materials Project

Abstract

LaO2Br crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. La is bonded in a 10-coordinate geometry to seven O and three equivalent Br atoms. There are a spread of La–O bond distances ranging from 2.44–2.82 Å. There are one shorter (3.10 Å) and two longer (3.24 Å) La–Br bond lengths. There are two inequivalent O sites. In the first O site, O is bonded in a 5-coordinate geometry to four equivalent La and one O atom. The O–O bond length is 1.49 Å. In the second O site, O is bonded to three equivalent La and one O atom to form a mixture of corner and edge-sharing OLa3O trigonal pyramids. Br is bonded in a distorted trigonal non-coplanar geometry to three equivalent La atoms.