NiPO4F crystallizes in the triclinic P-1 space group. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent F(1) atoms to form NiO4F2 octahedra that share corners with two equivalent Ni(2)O4F2 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. In the second Ni site, Ni(2) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent F(1) atoms to form NiO4F2 octahedra that share corners with two equivalent Ni(1)O4F2 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. 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 Ni(1)O4F2 octahedra and corners with two equivalent Ni(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 36-53°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Ni(1) and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Ni(1) and one P(1) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Ni(2) and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Ni(2) and one P(1) atom. F(1) is bonded in a bent 150 degrees geometry to one Ni(1) and one Ni(2) atom.
NiPO4F crystallizes in the triclinic P-1 space group. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent F(1) atoms to form NiO4F2 octahedra that share corners with two equivalent Ni(2)O4F2 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. Both Ni(1)-O(1) bond lengths are 1.95 Å. Both Ni(1)-O(2) bond lengths are 2.04 Å. Both Ni(1)-F(1) bond lengths are 1.90 Å. In the second Ni site, Ni(2) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent F(1) atoms to form NiO4F2 octahedra that share corners with two equivalent Ni(1)O4F2 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. Both Ni(2)-O(3) bond lengths are 1.99 Å. Both Ni(2)-O(4) bond lengths are 2.01 Å. Both Ni(2)-F(1) bond lengths are 1.96 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 Ni(1)O4F2 octahedra and corners with two equivalent Ni(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 36-53°. The P(1)-O(1) bond length is 1.55 Å. The P(1)-O(2) bond length is 1.54 Å. The P(1)-O(3) bond length is 1.54 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 bent 120 degrees geometry to one Ni(1) and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Ni(1) and one P(1) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Ni(2) and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Ni(2) and one P(1) atom. F(1) is bonded in a bent 150 degrees geometry to one Ni(1) and one Ni(2) atom.