Materials Data on LaBWO6 by Materials Project

Abstract

LaBWO6 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.84 Å. W6+ is bonded to five O2- atoms to form distorted corner-sharing WO5 trigonal bipyramids. There are a spread of W–O bond distances ranging from 1.80–2.27 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.34 Å) and two longer (1.40 Å) B–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent La3+ and one W6+ atom. In the second O2- site, O2- is bonded in a linear geometry to one La3+ and one W6+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to two equivalent W6+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent La3+ and one W6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent La3+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one La3+ and two equivalent B3+ atoms.