Materials Data on La2WO6 by Materials Project

Abstract

La2WO6 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to seven O2- atoms to form distorted LaO7 pentagonal bipyramids that share corners with three equivalent WO6 octahedra, an edgeedge with one WO6 octahedra, and edges with three equivalent LaO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 16–30°. There are a spread of La–O bond distances ranging from 2.40–2.57 Å. In the second 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 2.36–2.75 Å. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent WO6 octahedra, corners with three equivalent LaO7 pentagonal bipyramids, and an edgeedge with one LaO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 42°. There are a spread of W–O bond distances ranging from 1.85–2.23 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent La3+ and two equivalent W6+ atoms to form distorted OLa2W2 trigonal pyramids that share corners with two equivalent OLa4 tetrahedra, an edgeedge with one OLa4 tetrahedra, and edges with two equivalent OLa2W2 trigonal pyramids. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to two equivalent La3+ and one W6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent La3+ and one W6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent La3+ and one W6+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two La3+ and one W6+ atom. In the sixth O2- site, O2- is bonded to four La3+ atoms to form OLa4 tetrahedra that share corners with two equivalent OLa2W2 trigonal pyramids, edges with two equivalent OLa4 tetrahedra, and an edgeedge with one OLa2W2 trigonal pyramid.