Materials Data on Zr2P4O17 by Materials Project

Abstract

(Zr(PO4)2)4O2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one water molecule and one Zr(PO4)2 sheet oriented in the (0, 1, 0) direction. In the Zr(PO4)2 sheet, there are two inequivalent Zr sites. In the first Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are four shorter (2.09 Å) and two longer (2.10 Å) Zr–O bond lengths. In the second Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are two shorter (2.08 Å) and four longer (2.09 Å) Zr–O bond lengths. 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 ZrO6 octahedra. The corner-sharing octahedral tilt angles are 15°. All P–O bond lengths are 1.54 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 14–16°. There is three shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. There are eight inequivalent O sites. In the first O site, O is bonded in a linear geometry to one Zr and one P atom. In the second O site, O is bonded in a linear geometry to one Zr and one P atom. In the third O site, O is bonded in a linear geometry to one Zr and one P atom. In the fourth O site, O is bonded in a linear geometry to one Zr and one P atom. In the fifth O site, O is bonded in a linear geometry to one Zr and one P atom. In the sixth O site, O is bonded in a linear geometry to one Zr and one P atom. In the seventh O site, O is bonded in a single-bond geometry to one P atom. In the eighth O site, O is bonded in a single-bond geometry to one P atom.