NaLiNiPO4F crystallizes in the monoclinic P2_1/c space group. Na(1) is bonded in a 7-coordinate geometry to one O(3), one O(4), three equivalent O(1), and two equivalent F(1) atoms. Li(1) is bonded to one O(1), one O(3), one O(4), and one F(1) atom to form distorted LiO3F tetrahedra that share corners with four equivalent Ni(1)O4F2 octahedra and corners with three equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 68-82°. Ni(1) is bonded to one O(3), one O(4), two equivalent O(2), and two equivalent F(1) atoms to form NiO4F2 octahedra that share corners with four equivalent Li(1)O3F tetrahedra, corners with four equivalent P(1)O4 tetrahedra, and edges with two equivalent Ni(1)O4F2 octahedra. 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 four equivalent Ni(1)O4F2 octahedra and corners with three equivalent Li(1)O3F tetrahedra. The corner-sharing octahedral tilt angles range from 48-55°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to three equivalent Na(1), one Li(1), and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to two equivalent Ni(1) and one P(1) atom. In the third O site, O(3) is bonded in a distorted trigonal pyramidal geometry to one Na(1), one Li(1), one Ni(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Li(1), one Ni(1), and one P(1) atom. F(1) is bonded in a 5-coordinate geometry to two equivalent Na(1), one Li(1), and two equivalent Ni(1) atoms.
NaLiNiPO4F crystallizes in the monoclinic P2_1/c space group. Na(1) is bonded in a 7-coordinate geometry to one O(3), one O(4), three equivalent O(1), and two equivalent F(1) atoms. The Na(1)-O(3) bond length is 2.55 Å. The Na(1)-O(4) bond length is 2.41 Å. There are a spread of Na(1)-O(1) bond distances ranging from 2.41-2.66 Å. There is one shorter (2.45 Å) and one longer (2.61 Å) Na(1)-F(1) bond length. Li(1) is bonded to one O(1), one O(3), one O(4), and one F(1) atom to form distorted LiO3F tetrahedra that share corners with four equivalent Ni(1)O4F2 octahedra and corners with three equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 68-82°. The Li(1)-O(1) bond length is 2.04 Å. The Li(1)-O(3) bond length is 2.05 Å. The Li(1)-O(4) bond length is 1.99 Å. The Li(1)-F(1) bond length is 1.92 Å. Ni(1) is bonded to one O(3), one O(4), two equivalent O(2), and two equivalent F(1) atoms to form NiO4F2 octahedra that share corners with four equivalent Li(1)O3F tetrahedra, corners with four equivalent P(1)O4 tetrahedra, and edges with two equivalent Ni(1)O4F2 octahedra. The Ni(1)-O(3) bond length is 2.08 Å. The Ni(1)-O(4) bond length is 2.05 Å. There is one shorter (2.06 Å) and one longer (2.07 Å) Ni(1)-O(2) bond length. There is one shorter (2.07 Å) and one longer (2.09 Å) Ni(1)-F(1) bond length. 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 four equivalent Ni(1)O4F2 octahedra and corners with three equivalent Li(1)O3F tetrahedra. The corner-sharing octahedral tilt angles range from 48-55°. The P(1)-O(1) bond length is 1.54 Å. The P(1)-O(2) bond length is 1.56 Å. The P(1)-O(3) bond length is 1.57 Å. The P(1)-O(4) bond length is 1.55 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to three equivalent Na(1), one Li(1), and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to two equivalent Ni(1) and one P(1) atom. In the third O site, O(3) is bonded in a distorted trigonal pyramidal geometry to one Na(1), one Li(1), one Ni(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Li(1), one Ni(1), and one P(1) atom. F(1) is bonded in a 5-coordinate geometry to two equivalent Na(1), one Li(1), and two equivalent Ni(1) atoms.