LiNi(PO3)3 crystallizes in the triclinic P-1 space group. Li(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(4), one O(8), and two equivalent O(3) atoms. Ni(1) is bonded to one O(1), one O(2), one O(3), one O(9), and two equivalent O(4) atoms to form NiO6 octahedra that share  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and  an edgeedge with one Ni(1)O6 octahedra. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(5), and one O(6) atom to form PO4 tetrahedra that share corners with two equivalent Ni(1)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra, and  a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 51-56°. In the second P site, P(2) is bonded to one O(4), one O(5), one O(7), and one O(9) atom to form PO4 tetrahedra that share corners with three equivalent Ni(1)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, and  a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 22-59°. In the third P site, P(3) is bonded to one O(3), one O(6), one O(7), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Ni(1), and one P(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Ni(1), and one P(1) atom. In the third O site, O(3) is bonded to two equivalent Li(1), one Ni(1), and one P(3) atom to form distorted edge-sharing OLi2NiP tetrahedra. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(1), two equivalent Ni(1), and one P(2) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one P(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one P(1) and one P(3) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one P(2) and one P(3) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Li(1) and one P(3) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Ni(1) and one P(2) atom.
LiNi(PO3)3 crystallizes in the triclinic P-1 space group. Li(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(4), one O(8), and two equivalent O(3) atoms. The Li(1)-O(1) bond length is 2.15 Å. The Li(1)-O(2) bond length is 2.20 Å. The Li(1)-O(4) bond length is 2.56 Å. The Li(1)-O(8) bond length is 1.92 Å. There is one shorter (2.27 Å) and one longer (2.44 Å) Li(1)-O(3) bond length. Ni(1) is bonded to one O(1), one O(2), one O(3), one O(9), and two equivalent O(4) atoms to form NiO6 octahedra that share  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and  an edgeedge with one Ni(1)O6 octahedra. The Ni(1)-O(1) bond length is 2.16 Å. The Ni(1)-O(2) bond length is 2.13 Å. The Ni(1)-O(3) bond length is 2.13 Å. The Ni(1)-O(9) bond length is 1.99 Å. There is one shorter (2.13 Å) and one longer (2.16 Å) Ni(1)-O(4) bond length. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(5), and one O(6) atom to form PO4 tetrahedra that share corners with two equivalent Ni(1)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra, and  a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 51-56°. The P(1)-O(1) bond length is 1.51 Å. The P(1)-O(2) bond length is 1.51 Å. The P(1)-O(5) bond length is 1.61 Å. The P(1)-O(6) bond length is 1.60 Å. In the second P site, P(2) is bonded to one O(4), one O(5), one O(7), and one O(9) atom to form PO4 tetrahedra that share corners with three equivalent Ni(1)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, and  a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 22-59°. The P(2)-O(4) bond length is 1.54 Å. The P(2)-O(5) bond length is 1.61 Å. The P(2)-O(7) bond length is 1.58 Å. The P(2)-O(9) bond length is 1.48 Å. In the third P site, P(3) is bonded to one O(3), one O(6), one O(7), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. The P(3)-O(3) bond length is 1.52 Å. The P(3)-O(6) bond length is 1.63 Å. The P(3)-O(7) bond length is 1.60 Å. The P(3)-O(8) bond length is 1.48 Å. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Ni(1), and one P(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Ni(1), and one P(1) atom. In the third O site, O(3) is bonded to two equivalent Li(1), one Ni(1), and one P(3) atom to form distorted edge-sharing OLi2NiP tetrahedra. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(1), two equivalent Ni(1), and one P(2) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one P(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one P(1) and one P(3) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one P(2) and one P(3) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Li(1) and one P(3) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Ni(1) and one P(2) atom.