LiNiPO4F crystallizes in the triclinic P-1 space group. Li(1) is bonded in a distorted bent 120 degrees geometry to two equivalent O(1) and one F(1) atom. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(4), and two equivalent F(1) atoms. In the second Ni site, Ni(2) is bonded in a square co-planar geometry to two equivalent O(3) and two equivalent F(1) atoms. P(1) is bonded in a distorted L-shaped geometry to one O(1), one O(2), one O(3), and one O(4) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to two equivalent Li(1), one Ni(1), one P(1), and one F(1) atom. In the second O site, O(2) is bonded in a 2-coordinate 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 single-bond geometry to one Ni(1) and one P(1) atom. F(1) is bonded in a 4-coordinate geometry to one Li(1), one Ni(1), one Ni(2), and one O(1) atom.
LiNiPO4F crystallizes in the triclinic P-1 space group. Li(1) is bonded in a distorted bent 120 degrees geometry to two equivalent O(1) and one F(1) atom. There is one shorter (2.13 Å) and one longer (2.57 Å) Li(1)-O(1) bond length. The Li(1)-F(1) bond length is 2.01 Å. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(4), and two equivalent F(1) atoms. Both Ni(1)-O(1) bond lengths are 2.47 Å. Both Ni(1)-O(2) bond lengths are 2.46 Å. Both Ni(1)-O(4) bond lengths are 2.34 Å. Both Ni(1)-F(1) bond lengths are 2.17 Å. In the second Ni site, Ni(2) is bonded in a square co-planar geometry to two equivalent O(3) and two equivalent F(1) atoms. Both Ni(2)-O(3) bond lengths are 2.02 Å. Both Ni(2)-F(1) bond lengths are 1.81 Å. P(1) is bonded in a distorted L-shaped geometry to one O(1), one O(2), one O(3), and one O(4) atom. The P(1)-O(1) bond length is 2.36 Å. The P(1)-O(2) bond length is 2.01 Å. The P(1)-O(3) bond length is 1.28 Å. The P(1)-O(4) bond length is 1.19 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to two equivalent Li(1), one Ni(1), one P(1), and one F(1) atom. The O(1)-F(1) bond length is 1.77 Å. In the second O site, O(2) is bonded in a 2-coordinate 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 single-bond geometry to one Ni(1) and one P(1) atom. F(1) is bonded in a 4-coordinate geometry to one Li(1), one Ni(1), one Ni(2), and one O(1) atom.