LiNbFeO4 is Hausmannite-derived structured and crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(3), one O(6), and one O(7) atom to form LiO4 tetrahedra that share corners with three equivalent Nb(1)O6 octahedra, corners with three equivalent Nb(2)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra, and corners with three equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-64°. In the second Li site, Li(2) is bonded to one O(2), one O(4), one O(5), and one O(8) atom to form LiO4 tetrahedra that share corners with three equivalent Nb(1)O6 octahedra, corners with three equivalent Nb(2)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra, and corners with three equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-65°. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(1), one O(2), one O(5), one O(6), one O(7), and one O(8) atom to form distorted NbO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(2)O4 tetrahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra, edges with two equivalent Nb(2)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. In the second Nb site, Nb(2) is bonded to one O(3), one O(4), one O(5), one O(6), one O(7), and one O(8) atom to form distorted NbO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(2)O4 tetrahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra, edges with two equivalent Nb(1)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form FeO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(2)O4 tetrahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra, edges with two equivalent Nb(1)O6 octahedra, and edges with two equivalent Nb(2)O6 octahedra. In the second Fe site, Fe(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(8) atoms to form FeO6 octahedra that share corners with six equivalent Li(2)O4 tetrahedra, edges with two equivalent Nb(1)O6 octahedra, edges with two equivalent Nb(2)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. In the third Fe site, Fe(3) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(7) atoms to form FeO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Nb(1)O6 octahedra, edges with two equivalent Nb(2)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Nb(1), one Fe(1), and one Fe(3) atom to form a mixture of distorted corner and edge-sharing OLiNbFe2 trigonal pyramids. In the second O site, O(2) is bonded to one Li(2), one Nb(1), one Fe(1), and one Fe(2) atom to form a mixture of distorted corner and edge-sharing OLiNbFe2 tetrahedra. In the third O site, O(3) is bonded to one Li(1), one Nb(2), one Fe(1), and one Fe(3) atom to form a mixture of distorted corner and edge-sharing OLiNbFe2 trigonal pyramids. In the fourth O site, O(4) is bonded to one Li(2), one Nb(2), one Fe(1), and one Fe(2) atom to form a mixture of distorted corner and edge-sharing OLiNbFe2 trigonal pyramids. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to one Li(2), one Nb(1), one Nb(2), and one Fe(1) atom. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one Li(1), one Nb(1), one Nb(2), and one Fe(1) atom. In the seventh O site, O(7) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Nb(1), one Nb(2), and one Fe(3) atom. In the eighth O site, O(8) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Nb(1), one Nb(2), and one Fe(2) atom.
LiNbFeO4 is Hausmannite-derived structured and crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(3), one O(6), and one O(7) atom to form LiO4 tetrahedra that share corners with three equivalent Nb(1)O6 octahedra, corners with three equivalent Nb(2)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra, and corners with three equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-64°. The Li(1)-O(1) bond length is 2.01 Å. The Li(1)-O(3) bond length is 2.12 Å. The Li(1)-O(6) bond length is 2.15 Å. The Li(1)-O(7) bond length is 2.08 Å. In the second Li site, Li(2) is bonded to one O(2), one O(4), one O(5), and one O(8) atom to form LiO4 tetrahedra that share corners with three equivalent Nb(1)O6 octahedra, corners with three equivalent Nb(2)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra, and corners with three equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-65°. The Li(2)-O(2) bond length is 2.13 Å. The Li(2)-O(4) bond length is 2.00 Å. The Li(2)-O(5) bond length is 2.15 Å. The Li(2)-O(8) bond length is 2.08 Å. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(1), one O(2), one O(5), one O(6), one O(7), and one O(8) atom to form distorted NbO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(2)O4 tetrahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra, edges with two equivalent Nb(2)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. The Nb(1)-O(1) bond length is 1.96 Å. The Nb(1)-O(2) bond length is 2.01 Å. The Nb(1)-O(5) bond length is 2.16 Å. The Nb(1)-O(6) bond length is 1.97 Å. The Nb(1)-O(7) bond length is 1.89 Å. The Nb(1)-O(8) bond length is 2.39 Å. In the second Nb site, Nb(2) is bonded to one O(3), one O(4), one O(5), one O(6), one O(7), and one O(8) atom to form distorted NbO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(2)O4 tetrahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra, edges with two equivalent Nb(1)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. The Nb(2)-O(3) bond length is 2.00 Å. The Nb(2)-O(4) bond length is 1.96 Å. The Nb(2)-O(5) bond length is 1.97 Å. The Nb(2)-O(6) bond length is 2.17 Å. The Nb(2)-O(7) bond length is 2.39 Å. The Nb(2)-O(8) bond length is 1.90 Å. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form FeO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(2)O4 tetrahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra, edges with two equivalent Nb(1)O6 octahedra, and edges with two equivalent Nb(2)O6 octahedra. The Fe(1)-O(1) bond length is 2.08 Å. The Fe(1)-O(2) bond length is 2.16 Å. The Fe(1)-O(3) bond length is 2.17 Å. The Fe(1)-O(4) bond length is 2.10 Å. The Fe(1)-O(5) bond length is 2.26 Å. The Fe(1)-O(6) bond length is 2.27 Å. In the second Fe site, Fe(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(8) atoms to form FeO6 octahedra that share corners with six equivalent Li(2)O4 tetrahedra, edges with two equivalent Nb(1)O6 octahedra, edges with two equivalent Nb(2)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. Both Fe(2)-O(2) bond lengths are 2.06 Å. Both Fe(2)-O(4) bond lengths are 2.20 Å. Both Fe(2)-O(8) bond lengths are 2.26 Å. In the third Fe site, Fe(3) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(7) atoms to form FeO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Nb(1)O6 octahedra, edges with two equivalent Nb(2)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. Both Fe(3)-O(1) bond lengths are 2.19 Å. Both Fe(3)-O(3) bond lengths are 2.05 Å. Both Fe(3)-O(7) bond lengths are 2.27 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Nb(1), one Fe(1), and one Fe(3) atom to form a mixture of distorted corner and edge-sharing OLiNbFe2 trigonal pyramids. In the second O site, O(2) is bonded to one Li(2), one Nb(1), one Fe(1), and one Fe(2) atom to form a mixture of distorted corner and edge-sharing OLiNbFe2 tetrahedra. In the third O site, O(3) is bonded to one Li(1), one Nb(2), one Fe(1), and one Fe(3) atom to form a mixture of distorted corner and edge-sharing OLiNbFe2 trigonal pyramids. In the fourth O site, O(4) is bonded to one Li(2), one Nb(2), one Fe(1), and one Fe(2) atom to form a mixture of distorted corner and edge-sharing OLiNbFe2 trigonal pyramids. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to one Li(2), one Nb(1), one Nb(2), and one Fe(1) atom. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one Li(1), one Nb(1), one Nb(2), and one Fe(1) atom. In the seventh O site, O(7) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Nb(1), one Nb(2), and one Fe(3) atom. In the eighth O site, O(8) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Nb(1), one Nb(2), and one Fe(2) atom.