Materials Data on RbTi2(PO4)3 by Materials Project

Abstract

RbTi2(PO4)3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Rb1+ is bonded to twelve O2- atoms to form distorted RbO12 cuboctahedra that share corners with six equivalent TiO6 octahedra, edges with six equivalent PO4 tetrahedra, and faces with two equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are six shorter (2.89 Å) and six longer (3.44 Å) Rb–O bond lengths. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent RbO12 cuboctahedra, corners with six equivalent PO4 tetrahedra, and a faceface with one RbO12 cuboctahedra. There is three shorter (1.96 Å) and three longer (1.97 Å) Ti–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent TiO6 octahedra and edges with two equivalent RbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 21–35°. All P–O bond lengths are 1.55 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+, one Ti4+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Ti4+, and one P5+ atom.