Materials Data on Cd2PO4F by Materials Project

Abstract

Cd2PO4F crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four O2- and two equivalent F1- atoms to form distorted CdO4F2 octahedra that share corners with two equivalent CdO4F2 pentagonal pyramids, corners with four equivalent PO4 tetrahedra, edges with two equivalent CdO4F2 octahedra, and edges with two equivalent CdO4F2 pentagonal pyramids. There are a spread of Cd–O bond distances ranging from 2.26–2.35 Å. There are one shorter (2.34 Å) and one longer (2.45 Å) Cd–F bond lengths. In the second Cd2+ site, Cd2+ is bonded to four O2- and two equivalent F1- atoms to form distorted CdO4F2 pentagonal pyramids that share corners with two equivalent CdO4F2 octahedra, corners with four equivalent PO4 tetrahedra, edges with two equivalent CdO4F2 octahedra, and edges with two equivalent CdO4F2 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 41–70°. There are a spread of Cd–O bond distances ranging from 2.25–2.38 Å. There are one shorter (2.32 Å) and one longer (2.51 Å) Cd–F bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent CdO4F2 octahedra and corners with four equivalent CdO4F2 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 46–57°. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Cd2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cd2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Cd2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cd2+ and one P5+ atom. F1- is bonded to four Cd2+ atoms to form distorted edge-sharing FCd4 tetrahedra.