LiFeNiO4 crystallizes in the orthorhombic Imma 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)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-13°. Fe(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form FeO6 octahedra that share edges with two equivalent Fe(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. Ni(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form NiO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-13°. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), one Fe(1), and two equivalent Ni(1) atoms to form a mixture of edge and corner-sharing OLi2FeNi2 square pyramids. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(1), two equivalent Fe(1), and one Ni(1) atom.
LiFeNiO4 crystallizes in the orthorhombic Imma 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)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-13°. Both Li(1)-O(2) bond lengths are 2.12 Å. All Li(1)-O(1) bond lengths are 2.13 Å. Fe(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form FeO6 octahedra that share edges with two equivalent Fe(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. Both Fe(1)-O(1) bond lengths are 1.89 Å. All Fe(1)-O(2) bond lengths are 1.94 Å. Ni(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form NiO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-13°. Both Ni(1)-O(2) bond lengths are 2.13 Å. All Ni(1)-O(1) bond lengths are 2.04 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), one Fe(1), and two equivalent Ni(1) atoms to form a mixture of edge and corner-sharing OLi2FeNi2 square pyramids. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(1), two equivalent Fe(1), and one Ni(1) atom.