Materials Data on KSc(WO4)2 by Materials Project

Abstract

KSc(WO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.78–2.97 Å. Sc3+ is bonded to six O2- atoms to form distorted ScO6 pentagonal pyramids that share corners with eight equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 24–59°. There are a spread of Sc–O bond distances ranging from 2.12–2.18 Å. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four equivalent ScO6 pentagonal pyramids, and an edgeedge with one WO6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of W–O bond distances ranging from 1.84–2.09 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent W6+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Sc3+, and one W6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Sc3+, and two equivalent W6+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Sc3+, and one W6+ atom.