LiNiPO4 crystallizes in the trigonal R-3 space group. Li(1) is bonded in a 4-coordinate geometry to one O(1) and three equivalent O(2) atoms. Ni(1) is bonded to six equivalent O(2) atoms to form NiO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra and edges with three equivalent Ni(1)O6 octahedra. P(1) is bonded to one O(1) and three equivalent O(2) atoms to form PO4 tetrahedra that share corners with six equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-55°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to one Li(1) and one P(1) atom. In the second O site, O(2) is bonded to one Li(1), two equivalent Ni(1), and one P(1) atom to form a mixture of distorted corner and edge-sharing OLiNi2P trigonal pyramids.
LiNiPO4 crystallizes in the trigonal R-3 space group. Li(1) is bonded in a 4-coordinate geometry to one O(1) and three equivalent O(2) atoms. The Li(1)-O(1) bond length is 1.85 Å. All Li(1)-O(2) bond lengths are 2.21 Å. Ni(1) is bonded to six equivalent O(2) atoms to form NiO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra and edges with three equivalent Ni(1)O6 octahedra. There are three shorter (2.07 Å) and three longer (2.11 Å) Ni(1)-O(2) bond lengths. P(1) is bonded to one O(1) and three equivalent O(2) atoms to form PO4 tetrahedra that share corners with six equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-55°. The P(1)-O(1) bond length is 1.50 Å. All P(1)-O(2) bond lengths are 1.58 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to one Li(1) and one P(1) atom. In the second O site, O(2) is bonded to one Li(1), two equivalent Ni(1), and one P(1) atom to form a mixture of distorted corner and edge-sharing OLiNi2P trigonal pyramids.