Materials Data on Zr6P2O by Materials Project

Abstract

Zr6P2O crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 2-coordinate geometry to three equivalent P and two equivalent O atoms. There are two shorter (2.69 Å) and one longer (2.87 Å) Zr–P bond lengths. Both Zr–O bond lengths are 2.35 Å. In the second Zr site, Zr is bonded in a distorted trigonal non-coplanar geometry to three equivalent P atoms. There are two shorter (2.67 Å) and one longer (2.83 Å) Zr–P bond lengths. In the third Zr site, Zr is bonded in a distorted single-bond geometry to two equivalent P and one O atom. Both Zr–P bond lengths are 2.72 Å. The Zr–O bond length is 2.27 Å. P is bonded in a 8-coordinate geometry to eight Zr atoms. O is bonded to six Zr atoms to form edge-sharing OZr6 octahedra.