Materials Data on Zr2Ga(PO4)3 by Materials Project

Abstract

GaZr2(PO4)3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional and consists of six gallium molecules and one Zr2(PO4)3 framework. In the Zr2(PO4)3 framework, Zr3+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.09 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. The corner-sharing octahedral tilt angles are 28°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr3+ and one P5+ atom.