LiFeNiO4 is Hausmannite-derived structured and crystallizes in the orthorhombic Imma space group. Li(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form LiO4 tetrahedra that share corners with six equivalent Fe(1)O6 octahedra and corners with six equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-60°. Fe(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form FeO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. Ni(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form NiO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Fe(1), and one Ni(1) atom to form distorted OLiFe2Ni trigonal pyramids that share corners with six equivalent O(1)LiFe2Ni trigonal pyramids, corners with six equivalent O(2)LiFeNi2 trigonal pyramids,  an edgeedge with one O(1)LiFe2Ni trigonal pyramid, and edges with two equivalent O(2)LiFeNi2 trigonal pyramids. In the second O site, O(2) is bonded to one Li(1), one Fe(1), and two equivalent Ni(1) atoms to form distorted OLiFeNi2 trigonal pyramids that share corners with six equivalent O(1)LiFe2Ni trigonal pyramids, corners with six equivalent O(2)LiFeNi2 trigonal pyramids,  an edgeedge with one O(2)LiFeNi2 trigonal pyramid, and edges with two equivalent O(1)LiFe2Ni trigonal pyramids.
LiFeNiO4 is Hausmannite-derived structured and crystallizes in the orthorhombic Imma space group. Li(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form LiO4 tetrahedra that share corners with six equivalent Fe(1)O6 octahedra and corners with six equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-60°. Both Li(1)-O(1) bond lengths are 1.95 Å. Both Li(1)-O(2) bond lengths are 1.97 Å. Fe(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form FeO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. Both Fe(1)-O(2) bond lengths are 2.07 Å. All Fe(1)-O(1) bond lengths are 1.93 Å. Ni(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form NiO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. Both Ni(1)-O(1) bond lengths are 2.14 Å. All Ni(1)-O(2) bond lengths are 1.90 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Fe(1), and one Ni(1) atom to form distorted OLiFe2Ni trigonal pyramids that share corners with six equivalent O(1)LiFe2Ni trigonal pyramids, corners with six equivalent O(2)LiFeNi2 trigonal pyramids,  an edgeedge with one O(1)LiFe2Ni trigonal pyramid, and edges with two equivalent O(2)LiFeNi2 trigonal pyramids. In the second O site, O(2) is bonded to one Li(1), one Fe(1), and two equivalent Ni(1) atoms to form distorted OLiFeNi2 trigonal pyramids that share corners with six equivalent O(1)LiFe2Ni trigonal pyramids, corners with six equivalent O(2)LiFeNi2 trigonal pyramids,  an edgeedge with one O(2)LiFeNi2 trigonal pyramid, and edges with two equivalent O(1)LiFe2Ni trigonal pyramids.