Materials Data on Sc2(WO4)3 by Materials Project

Abstract

Sc2(WO4)3 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with eight WO6 octahedra and an edgeedge with one ScO6 octahedra. The corner-sharing octahedra tilt angles range from 37–57°. There are a spread of Sc–O bond distances ranging from 2.06–2.24 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 five equivalent ScO6 octahedra and edges with two WO6 octahedra. The corner-sharing octahedra tilt angles range from 47–57°. There are a spread of W–O bond distances ranging from 1.82–2.15 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with six equivalent ScO6 octahedra and edges with two equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 37–51°. There are a spread of W–O bond distances ranging from 1.81–2.15 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two equivalent W6+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sc3+ and two W6+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sc3+ and two W6+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one W6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sc3+ and one W6+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Sc3+ and one W6+ atom.