Materials Data on La2WO6 by Materials Project

Abstract

La2WO6 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.73 Å. In the second La3+ site, La3+ is bonded to seven O2- atoms to form distorted LaO7 hexagonal pyramids that share corners with three equivalent WO6 octahedra, edges with two equivalent LaO7 hexagonal pyramids, and edges with two equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 36–44°. There are a spread of La–O bond distances ranging from 2.45–2.58 Å. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with three equivalent LaO7 hexagonal pyramids and edges with two equivalent LaO7 hexagonal pyramids. There are a spread of W–O bond distances ranging from 1.91–2.03 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent La3+ and one W6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two La3+ and one W6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two La3+ and one W6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two La3+ and one W6+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one W6+ atom. In the sixth O2- site, O2- is bonded to three La3+ and one W6+ atom to form distorted corner-sharing OLa3W tetrahedra.