Materials Data on La7(BrO6)3 by Materials Project

Abstract

La7O18(Br)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional and consists of six hydrobromic acid molecules and one La7O18 framework. In the La7O18 framework, there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.51 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.47–2.80 Å. In the third La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are three shorter (2.48 Å) and six longer (2.59 Å) La–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent La3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one O2- atom. The O–O bond length is 1.48 Å. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent La3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three La3+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one O2- atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three La3+ atoms.