LiNiPO4 is Spinel-derived structured and crystallizes in the orthorhombic Pnma space group. Li(1) is bonded to one O(1), one O(2), and four equivalent O(3) atoms to form distorted LiO6 octahedra that share corners with four equivalent Li(1)O6 octahedra, corners with four equivalent Ni(1)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra, edges with two equivalent Ni(1)O6 octahedra, and  an edgeedge with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 55-67°. Ni(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form NiO6 octahedra that share corners with four equivalent Li(1)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with two equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 57-67°. P(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form PO4 tetrahedra that share corners with two equivalent Ni(1)O6 octahedra, corners with four equivalent Li(1)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra, and edges with two equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-64°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(1), two equivalent Ni(1), and one P(1) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), two equivalent Ni(1), and one P(1) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to two equivalent Li(1), one Ni(1), and one P(1) atom.
LiNiPO4 is Spinel-derived structured and crystallizes in the orthorhombic Pnma space group. Li(1) is bonded to one O(1), one O(2), and four equivalent O(3) atoms to form distorted LiO6 octahedra that share corners with four equivalent Li(1)O6 octahedra, corners with four equivalent Ni(1)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra, edges with two equivalent Ni(1)O6 octahedra, and  an edgeedge with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 55-67°. The Li(1)-O(1) bond length is 2.06 Å. The Li(1)-O(2) bond length is 2.33 Å. There are two shorter (2.11 Å) and two longer (2.33 Å) Li(1)-O(3) bond lengths. Ni(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form NiO6 octahedra that share corners with four equivalent Li(1)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with two equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 57-67°. Both Ni(1)-O(1) bond lengths are 2.06 Å. Both Ni(1)-O(2) bond lengths are 2.14 Å. Both Ni(1)-O(3) bond lengths are 2.12 Å. P(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form PO4 tetrahedra that share corners with two equivalent Ni(1)O6 octahedra, corners with four equivalent Li(1)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra, and edges with two equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-64°. The P(1)-O(1) bond length is 1.60 Å. The P(1)-O(2) bond length is 1.55 Å. Both P(1)-O(3) bond lengths are 1.55 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(1), two equivalent Ni(1), and one P(1) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), two equivalent Ni(1), and one P(1) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to two equivalent Li(1), one Ni(1), and one P(1) atom.