Materials Data on RbSc(PO4)2 by Materials Project

Abstract

RbSc(PO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb is bonded in a 7-coordinate geometry to eleven O atoms. There are a spread of Rb–O bond distances ranging from 2.99–3.63 Å. Sc is bonded to six O atoms to form ScO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.08–2.11 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent ScO6 octahedra. The corner-sharing octahedra tilt angles range from 10–32°. There is three shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent ScO6 octahedra. The corner-sharing octahedra tilt angles range from 21–45°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Rb, one Sc, and one P atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Rb, one Sc, and one P atom. In the third O site, O is bonded in a 2-coordinate geometry to one Rb, one Sc, and one P atom. In the fourth O site, O is bonded in a single-bond geometry to three equivalent Rb and one P atom. In the fifth O site, O is bonded in a linear geometry to one Sc and one P atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Rb, one Sc, and one P atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Rb, one Sc, and one P atom. In the eighth O site, O is bonded in a distorted single-bond geometry to three equivalent Rb and one P atom.