Materials Data on LaMoBrO4 by Materials Project

Abstract

LaMoO4Br crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to six O2- and three Br1- atoms. There are a spread of La–O bond distances ranging from 2.48–2.67 Å. There are a spread of La–Br bond distances ranging from 3.15–3.30 Å. In the second La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- and three Br1- atoms. There are a spread of La–O bond distances ranging from 2.47–2.66 Å. There are a spread of La–Br bond distances ranging from 3.18–3.30 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to five O2- atoms to form distorted corner-sharing MoO5 trigonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.77–2.34 Å. In the second Mo6+ site, Mo6+ is bonded to five O2- atoms to form distorted corner-sharing MoO5 trigonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.77–2.33 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one La3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and two equivalent Mo6+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent La3+, one Mo6+, and one Br1- atom. The O–Br bond length is 3.30 Å. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent La3+, one Mo6+, and one Br1- atom. The O–Br bond length is 3.28 Å. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one La3+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one La3+, two equivalent Mo6+, and one Br1- atom. The O–Br bond length is 3.22 Å. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent La3+, one Mo6+, and one Br1- atom. The O–Br bond length is 3.47 Å. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent La3+, one Mo6+, and one Br1- atom. The O–Br bond length is 3.47 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to three La3+ and five O2- atoms. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to three La3+ atoms.