Li3Fe(NiO3)2 is alpha Po-derived structured and crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra, corners with four equivalent Fe(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-6°. In the second Li site, Li(2) is bonded to one O(2), two equivalent O(3), and three equivalent O(1) atoms to form LiO6 octahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with five equivalent Ni(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-6°. Fe(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form FeO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-5°. Ni(1) is bonded to one O(2), two equivalent O(1), and three equivalent O(3) atoms to form NiO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra, corners with five equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-6°. There are three inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(2), one Fe(1), and two equivalent Ni(1) atoms to form OLi3FeNi2 octahedra that share  a cornercorner with one O(2)Li3Fe2Ni octahedra,  a cornercorner with one O(1)Li3FeNi2 octahedra, corners with four equivalent O(3)Li3Ni3 octahedra, edges with four equivalent O(2)Li3Fe2Ni octahedra, edges with four equivalent O(1)Li3FeNi2 octahedra, and edges with four equivalent O(3)Li3Ni3 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the second O site, O(2) is bonded to one Li(2), two equivalent Li(1), two equivalent Fe(1), and one Ni(1) atom to form OLi3Fe2Ni octahedra that share  a cornercorner with one O(1)Li3FeNi2 octahedra,  a cornercorner with one O(3)Li3Ni3 octahedra, corners with four equivalent O(2)Li3Fe2Ni octahedra, edges with four equivalent O(2)Li3Fe2Ni octahedra, edges with four equivalent O(1)Li3FeNi2 octahedra, and edges with four equivalent O(3)Li3Ni3 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the third O site, O(3) is bonded to one Li(1), two equivalent Li(2), and three equivalent Ni(1) atoms to form OLi3Ni3 octahedra that share  a cornercorner with one O(2)Li3Fe2Ni octahedra,  a cornercorner with one O(3)Li3Ni3 octahedra, corners with four equivalent O(1)Li3FeNi2 octahedra, edges with four equivalent O(2)Li3Fe2Ni octahedra, edges with four equivalent O(1)Li3FeNi2 octahedra, and edges with four equivalent O(3)Li3Ni3 octahedra. The corner-sharing octahedral tilt angles range from 0-2°.
Li3Fe(NiO3)2 is alpha Po-derived structured and crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra, corners with four equivalent Fe(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-6°. Both Li(1)-O(3) bond lengths are 2.17 Å. All Li(1)-O(2) bond lengths are 2.12 Å. In the second Li site, Li(2) is bonded to one O(2), two equivalent O(3), and three equivalent O(1) atoms to form LiO6 octahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with five equivalent Ni(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-6°. The Li(2)-O(2) bond length is 2.15 Å. Both Li(2)-O(3) bond lengths are 2.13 Å. There is one shorter (2.15 Å) and two longer (2.18 Å) Li(2)-O(1) bond lengths. Fe(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form FeO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-5°. Both Fe(1)-O(1) bond lengths are 2.05 Å. All Fe(1)-O(2) bond lengths are 2.01 Å. Ni(1) is bonded to one O(2), two equivalent O(1), and three equivalent O(3) atoms to form NiO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra, corners with five equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-6°. The Ni(1)-O(2) bond length is 2.10 Å. Both Ni(1)-O(1) bond lengths are 1.99 Å. There are two shorter (1.98 Å) and one longer (2.07 Å) Ni(1)-O(3) bond length. There are three inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(2), one Fe(1), and two equivalent Ni(1) atoms to form OLi3FeNi2 octahedra that share  a cornercorner with one O(2)Li3Fe2Ni octahedra,  a cornercorner with one O(1)Li3FeNi2 octahedra, corners with four equivalent O(3)Li3Ni3 octahedra, edges with four equivalent O(2)Li3Fe2Ni octahedra, edges with four equivalent O(1)Li3FeNi2 octahedra, and edges with four equivalent O(3)Li3Ni3 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the second O site, O(2) is bonded to one Li(2), two equivalent Li(1), two equivalent Fe(1), and one Ni(1) atom to form OLi3Fe2Ni octahedra that share  a cornercorner with one O(1)Li3FeNi2 octahedra,  a cornercorner with one O(3)Li3Ni3 octahedra, corners with four equivalent O(2)Li3Fe2Ni octahedra, edges with four equivalent O(2)Li3Fe2Ni octahedra, edges with four equivalent O(1)Li3FeNi2 octahedra, and edges with four equivalent O(3)Li3Ni3 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the third O site, O(3) is bonded to one Li(1), two equivalent Li(2), and three equivalent Ni(1) atoms to form OLi3Ni3 octahedra that share  a cornercorner with one O(2)Li3Fe2Ni octahedra,  a cornercorner with one O(3)Li3Ni3 octahedra, corners with four equivalent O(1)Li3FeNi2 octahedra, edges with four equivalent O(2)Li3Fe2Ni octahedra, edges with four equivalent O(1)Li3FeNi2 octahedra, and edges with four equivalent O(3)Li3Ni3 octahedra. The corner-sharing octahedral tilt angles range from 0-2°.