Materials Data on La2WO6 by Materials Project

Abstract

La2WO6 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.75 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 2.38–2.74 Å. In the third La3+ site, La3+ is bonded to seven O2- atoms to form distorted LaO7 pentagonal bipyramids that share corners with three WO6 octahedra, corners with two equivalent LaO7 pentagonal bipyramids, and edges with two equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 36–49°. There are a spread of La–O bond distances ranging from 2.42–2.57 Å. In the fourth 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 2.36–2.64 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with four equivalent LaO7 pentagonal bipyramids. There are a spread of W–O bond distances ranging from 1.82–2.13 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share a cornercorner with one LaO7 pentagonal bipyramid and edges with two equivalent LaO7 pentagonal bipyramids. There are a spread of W–O bond distances ranging from 1.89–2.11 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to three La3+ and one W6+ atom to form distorted corner-sharing OLa3W tetrahedra. 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 distorted bent 150 degrees geometry to one La3+ and one W6+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four La3+ and one W6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent La3+ and one W6+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one W6+ atom. In the seventh O2- site, O2- is bonded to three La3+ and one W6+ atom to form a mixture of distorted corner and edge-sharing OLa3W tetrahedra. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one W6+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one W6+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two La3+ and one W6+ atom.