Materials Data on CsSc(WO4)2 by Materials Project

Abstract

CsSc(WO4)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Cs1+ is bonded to twelve O2- atoms to form CsO12 cuboctahedra that share edges with six equivalent CsO12 cuboctahedra, edges with six equivalent WO4 tetrahedra, and faces with two equivalent ScO6 octahedra. There are six shorter (3.25 Å) and six longer (3.45 Å) Cs–O bond lengths. Sc3+ is bonded to six equivalent O2- atoms to form ScO6 octahedra that share corners with six equivalent WO4 tetrahedra and faces with two equivalent CsO12 cuboctahedra. All Sc–O bond lengths are 2.11 Å. W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with three equivalent ScO6 octahedra and edges with three equivalent CsO12 cuboctahedra. The corner-sharing octahedral tilt angles are 19°. There is one shorter (1.78 Å) and three longer (1.83 Å) W–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Sc3+, and one W6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent Cs1+ and one W6+ atom.