CoPO4F crystallizes in the triclinic P-1 space group. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent F(1) atoms to form CoO4F2 octahedra that share corners with two equivalent Co(2)O4F2 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. In the second Co site, Co(2) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent F(1) atoms to form CoO4F2 octahedra that share corners with two equivalent Co(1)O4F2 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with two equivalent Co(1)O4F2 octahedra and corners with two equivalent Co(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 28-46°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Co(1) and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Co(1) and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Co(2) and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Co(2) and one P(1) atom. F(1) is bonded in a bent 150 degrees geometry to one Co(1) and one Co(2) atom.
CoPO4F crystallizes in the triclinic P-1 space group. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent F(1) atoms to form CoO4F2 octahedra that share corners with two equivalent Co(2)O4F2 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. Both Co(1)-O(1) bond lengths are 1.89 Å. Both Co(1)-O(2) bond lengths are 2.02 Å. Both Co(1)-F(1) bond lengths are 2.04 Å. In the second Co site, Co(2) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent F(1) atoms to form CoO4F2 octahedra that share corners with two equivalent Co(1)O4F2 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. Both Co(2)-O(3) bond lengths are 1.98 Å. Both Co(2)-O(4) bond lengths are 2.00 Å. Both Co(2)-F(1) bond lengths are 1.88 Å. P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with two equivalent Co(1)O4F2 octahedra and corners with two equivalent Co(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 28-46°. The P(1)-O(1) bond length is 1.55 Å. The P(1)-O(2) bond length is 1.53 Å. The P(1)-O(3) bond length is 1.56 Å. The P(1)-O(4) bond length is 1.54 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Co(1) and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Co(1) and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Co(2) and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Co(2) and one P(1) atom. F(1) is bonded in a bent 150 degrees geometry to one Co(1) and one Co(2) atom.