LiNiPO4 crystallizes in the orthorhombic Cmcm space group. Li(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent Ni(1)O4 tetrahedra, corners with six equivalent P(1)O4 tetrahedra, and edges with two equivalent Li(1)O6 octahedra. Ni(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form distorted NiO4 tetrahedra that share corners with six equivalent Li(1)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, and  an edgeedge with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 70-79°. P(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form PO4 tetrahedra that share corners with six equivalent Li(1)O6 octahedra, corners with two equivalent Ni(1)O4 tetrahedra, and  an edgeedge with one Ni(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 45-51°. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), one Ni(1), and one P(1) atom to form a mixture of distorted edge and corner-sharing OLi2NiP tetrahedra. 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.
LiNiPO4 crystallizes in the orthorhombic Cmcm space group. Li(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent Ni(1)O4 tetrahedra, corners with six equivalent P(1)O4 tetrahedra, and edges with two equivalent Li(1)O6 octahedra. Both Li(1)-O(2) bond lengths are 2.13 Å. All Li(1)-O(1) bond lengths are 2.22 Å. Ni(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form distorted NiO4 tetrahedra that share corners with six equivalent Li(1)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, and  an edgeedge with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 70-79°. Both Ni(1)-O(1) bond lengths are 2.08 Å. Both Ni(1)-O(2) bond lengths are 1.95 Å. P(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form PO4 tetrahedra that share corners with six equivalent Li(1)O6 octahedra, corners with two equivalent Ni(1)O4 tetrahedra, and  an edgeedge with one Ni(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 45-51°. Both P(1)-O(1) bond lengths are 1.57 Å. Both P(1)-O(2) bond lengths are 1.54 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), one Ni(1), and one P(1) atom to form a mixture of distorted edge and corner-sharing OLi2NiP tetrahedra. 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.