Materials Data on Tm2WO6 by Materials Project

Abstract

Tm2WO6 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to seven O2- atoms to form distorted TmO7 pentagonal bipyramids that share corners with three equivalent WO6 octahedra, an edgeedge with one WO6 octahedra, and edges with three equivalent TmO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 16–35°. There are a spread of Tm–O bond distances ranging from 2.23–2.38 Å. In the second Tm3+ site, Tm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tm–O bond distances ranging from 2.20–2.53 Å. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent WO6 octahedra, corners with three equivalent TmO7 pentagonal bipyramids, and an edgeedge with one TmO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 49°. There are a spread of W–O bond distances ranging from 1.84–2.18 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Tm3+ and two equivalent W6+ atoms to form distorted OTm2W2 trigonal pyramids that share corners with two equivalent OTm4 tetrahedra, an edgeedge with one OTm4 tetrahedra, and edges with two equivalent OTm2W2 trigonal pyramids. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Tm3+ and one W6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Tm3+ and one W6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Tm3+ and one W6+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Tm3+ and one W6+ atom. In the sixth O2- site, O2- is bonded to four Tm3+ atoms to form OTm4 tetrahedra that share corners with two equivalent OTm2W2 trigonal pyramids, edges with two equivalent OTm4 tetrahedra, and an edgeedge with one OTm2W2 trigonal pyramid.