Materials Data on Rb3Y(PO4)2 by Materials Project

Abstract

Rb3Y(PO4)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are one shorter (2.78 Å) and six longer (2.95 Å) Rb–O bond lengths. In the second Rb1+ site, Rb1+ is bonded to twelve O2- atoms to form RbO12 cuboctahedra that share edges with six equivalent RbO12 cuboctahedra, edges with six equivalent PO4 tetrahedra, and faces with two equivalent YO6 octahedra. There are six shorter (3.27 Å) and six longer (3.40 Å) Rb–O bond lengths. Y3+ is bonded to six equivalent O2- atoms to form YO6 octahedra that share corners with six equivalent PO4 tetrahedra and faces with two equivalent RbO12 cuboctahedra. All Y–O bond lengths are 2.28 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent YO6 octahedra and edges with three equivalent RbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 13°. There is one shorter (1.52 Å) and three longer (1.57 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Rb1+, one Y3+, and one P5+ atom.