Materials Data on Cu2PO4F by Materials Project
Cu2PO4F crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to four O2- and two equivalent F1- atoms. There are a spread of Cu–O bond distances ranging from 1.97–2.34 Å. There are one shorter (1.99 Å) and one longer (2.51 Å) Cu–F bond lengths. In the second Cu2+ site, Cu2+ is bonded to four O2- and two equivalent F1- atoms to form distorted CuO4F2 octahedra that share corners with four equivalent PO4 tetrahedra and edges with two equivalent CuO4F2 octahedra. There are a spread of Cu–O bond distances ranging from 1.94–2.36 Å. There are one shorter (1.98 Å) and one longer (2.45 Å) Cu–F bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent CuO4F2 octahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cu2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cu2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one P5+ atom. F1- is bonded in a 2-coordinate geometry to four Cu2+ atoms.