Materials Data on CrPO4F by Materials Project
CrPO4F crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Cr4+ sites. In the first Cr4+ site, Cr4+ is bonded to four O2- and two F1- atoms to form CrO4F2 octahedra that share corners with two equivalent CrO4F2 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Cr–O bond distances ranging from 1.89–1.94 Å. There is one shorter (1.95 Å) and one longer (1.96 Å) Cr–F bond length. In the second Cr4+ site, Cr4+ is bonded to four O2- and two F1- atoms to form CrO4F2 octahedra that share corners with two equivalent CrO4F2 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There is two shorter (1.93 Å) and two longer (1.95 Å) Cr–O bond length. There is one shorter (1.94 Å) and one longer (1.95 Å) Cr–F bond length. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CrO4F2 octahedra. The corner-sharing octahedra tilt angles range from 40–49°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CrO4F2 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr4+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr4+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr4+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr4+ and one P5+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 120 degrees geometry to two Cr4+ atoms. In the second F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Cr4+ atoms.