Materials Data on CsZr2(PO4)3 by Materials Project

Abstract

CsZr2(PO4)3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Cs1+ is bonded to twelve O2- atoms to form CsO12 cuboctahedra that share corners with six equivalent ZrO6 octahedra, edges with six equivalent PO4 tetrahedra, and faces with two equivalent ZrO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are six shorter (3.07 Å) and six longer (3.56 Å) Cs–O bond lengths. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with three equivalent CsO12 cuboctahedra, corners with six equivalent PO4 tetrahedra, and a faceface with one CsO12 cuboctahedra. There are three shorter (2.10 Å) and three longer (2.11 Å) Zr–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent ZrO6 octahedra and edges with two equivalent CsO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 20–34°. 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 2-coordinate geometry to one Cs1+, one Zr4+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+, one Zr4+, and one P5+ atom.