Materials Data on CuPO4F by Materials Project
CuPO4F crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Cu sites. In the first Cu site, Cu is bonded to four O and two equivalent F atoms to form CuO4F2 octahedra that share corners with two equivalent CuO4F2 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. There is two shorter (1.91 Å) and two longer (1.93 Å) Cu–O bond length. Both Cu–F bond lengths are 1.95 Å. In the second Cu site, Cu is bonded to four O and two equivalent F atoms to form CuO4F2 octahedra that share corners with two equivalent CuO4F2 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. There is two shorter (1.92 Å) and two longer (1.93 Å) Cu–O bond length. Both Cu–F bond lengths are 1.95 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with four CuO4F2 octahedra. The corner-sharing octahedra tilt angles range from 37–52°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are four inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Cu and one P atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Cu and one P atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Cu and one P atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Cu and one P atom. F is bonded in a bent 150 degrees geometry to two Cu atoms.