Materials Data on Tm2WO6 by Materials Project

Abstract

Tm2WO6 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Tm3+ sites. In the first 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 2.20–2.56 Å. In the second Tm3+ site, Tm3+ is bonded to seven O2- atoms to form distorted TmO7 hexagonal pyramids that share corners with three equivalent WO6 octahedra, edges with two equivalent TmO7 hexagonal pyramids, and edges with two equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 40–47°. There are a spread of Tm–O bond distances ranging from 2.26–2.38 Å. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with three equivalent TmO7 hexagonal pyramids and edges with two equivalent TmO7 hexagonal pyramids. There are a spread of W–O bond distances ranging from 1.89–2.02 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Tm3+ and one W6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Tm3+ and one W6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Tm3+ and one W6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Tm3+ and one W6+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Tm3+ and one W6+ atom. In the sixth O2- site, O2- is bonded to three Tm3+ and one W6+ atom to form distorted corner-sharing OTm3W tetrahedra.