Materials Data on In2WO6 by Materials Project

Abstract

WIn2O6 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent WO6 octahedra, corners with three equivalent InO7 pentagonal bipyramids, and an edgeedge with one InO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 51°. There are a spread of W–O bond distances ranging from 1.82–2.17 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to seven O2- atoms to form distorted InO7 pentagonal bipyramids that share corners with three equivalent WO6 octahedra, an edgeedge with one WO6 octahedra, and edges with three equivalent InO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 13–36°. There are a spread of In–O bond distances ranging from 2.19–2.37 Å. In the second In3+ site, In3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of In–O bond distances ranging from 2.17–2.58 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent W6+ and two equivalent In3+ atoms to form distorted OIn2W2 trigonal pyramids that share corners with two equivalent OIn4 tetrahedra, an edgeedge with one OIn4 tetrahedra, and edges with two equivalent OIn2W2 trigonal pyramids. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one W6+ and two equivalent In3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one W6+ and two equivalent In3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one W6+ and two equivalent In3+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one W6+ and two In3+ atoms. In the sixth O2- site, O2- is bonded to four In3+ atoms to form OIn4 tetrahedra that share corners with two equivalent OIn2W2 trigonal pyramids, edges with two equivalent OIn4 tetrahedra, and an edgeedge with one OIn2W2 trigonal pyramid.