LiNbFeO4 is Spinel-derived structured and crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(10), one O(12), and one O(4) atom to form LiO4 tetrahedra that share  a cornercorner with one Nb(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra, corners with two equivalent Nb(2)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(4)O6 octahedra, and corners with three equivalent Nb(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-63°. In the second Li site, Li(2) is bonded to one O(11), one O(2), one O(3), and one O(9) atom to form LiO4 tetrahedra that share  a cornercorner with one Nb(2)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra, corners with two equivalent Nb(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra, and corners with three equivalent Nb(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-63°. In the third Li site, Li(3) is bonded to one O(14), one O(16), one O(6), and one O(7) atom to form LiO4 tetrahedra that share  a cornercorner with one Nb(2)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra, corners with two equivalent Nb(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra, and corners with three equivalent Nb(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-63°. In the fourth Li site, Li(4) is bonded to one O(13), one O(15), one O(5), and one O(8) atom to form LiO4 tetrahedra that share  a cornercorner with one Nb(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra, corners with two equivalent Nb(2)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(4)O6 octahedra, and corners with three equivalent Nb(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-63°. There are four inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(1), one O(11), one O(14), one O(16), one O(8), and one O(9) atom to form NbO6 octahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra,  an edgeedge with one Nb(3)O6 octahedra,  an edgeedge with one Nb(4)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with two equivalent Fe(3)O6 octahedra. In the second Nb site, Nb(2) is bonded to one O(10), one O(12), one O(13), one O(15), one O(2), and one O(7) atom to form NbO6 octahedra that share  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra,  an edgeedge with one Nb(3)O6 octahedra,  an edgeedge with one Nb(4)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Fe(4)O6 octahedra. In the third Nb site, Nb(3) is bonded to one O(11), one O(13), one O(15), one O(3), one O(5), and one O(9) atom to form NbO6 octahedra that share corners with three equivalent Li(2)O4 tetrahedra, corners with three equivalent Li(4)O4 tetrahedra,  an edgeedge with one Nb(1)O6 octahedra,  an edgeedge with one Nb(2)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra, and  an edgeedge with one Fe(4)O6 octahedra. In the fourth Nb site, Nb(4) is bonded to one O(10), one O(12), one O(14), one O(16), one O(4), and one O(6) atom to form NbO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(3)O4 tetrahedra,  an edgeedge with one Nb(1)O6 octahedra,  an edgeedge with one Nb(2)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra, and  an edgeedge with one Fe(4)O6 octahedra. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(10), one O(13), one O(2), one O(4), one O(5), and one O(7) atom to form FeO6 octahedra that share  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra,  an edgeedge with one Nb(3)O6 octahedra,  an edgeedge with one Nb(4)O6 octahedra, edges with two equivalent Nb(2)O6 octahedra, and edges with two equivalent Fe(4)O6 octahedra. In the second Fe site, Fe(2) is bonded to one O(1), one O(11), one O(16), one O(3), one O(6), and one O(8) atom to form FeO6 octahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra,  an edgeedge with one Nb(3)O6 octahedra,  an edgeedge with one Nb(4)O6 octahedra, edges with two equivalent Nb(1)O6 octahedra, and edges with two equivalent Fe(3)O6 octahedra. In the third Fe site, Fe(3) is bonded to one O(1), one O(14), one O(3), one O(6), one O(8), and one O(9) atom to form FeO6 octahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra,  an edgeedge with one Nb(3)O6 octahedra,  an edgeedge with one Nb(4)O6 octahedra, edges with two equivalent Nb(1)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. In the fourth Fe site, Fe(4) is bonded to one O(12), one O(15), one O(2), one O(4), one O(5), and one O(7) atom to form FeO6 octahedra that share  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra,  an edgeedge with one Nb(3)O6 octahedra,  an edgeedge with one Nb(4)O6 octahedra, edges with two equivalent Nb(2)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Nb(1), one Fe(2), 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(2), one Fe(1), and one Fe(4) atom to form a mixture of distorted corner and edge-sharing OLiNbFe2 trigonal pyramids. In the third O site, O(3) is bonded to one Li(2), one Nb(3), one Fe(2), 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(1), one Nb(4), one Fe(1), and one Fe(4) atom to form a mixture of distorted corner and edge-sharing OLiNbFe2 trigonal pyramids. In the fifth O site, O(5) is bonded to one Li(4), one Nb(3), one Fe(1), and one Fe(4) atom to form a mixture of distorted corner and edge-sharing OLiNbFe2 trigonal pyramids. In the sixth O site, O(6) is bonded to one Li(3), one Nb(4), one Fe(2), and one Fe(3) atom to form distorted corner-sharing OLiNbFe2 trigonal pyramids. In the seventh O site, O(7) is bonded to one Li(3), one Nb(2), one Fe(1), and one Fe(4) atom to form a mixture of distorted corner and edge-sharing OLiNbFe2 trigonal pyramids. In the eighth O site, O(8) is bonded in a distorted rectangular see-saw-like geometry to one Li(4), one Nb(1), one Fe(2), and one Fe(3) atom. In the ninth O site, O(9) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Nb(1), one Nb(3), and one Fe(3) atom. In the tenth O site, O(10) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Nb(2), one Nb(4), and one Fe(1) atom. In the eleventh O site, O(11) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Nb(1), one Nb(3), and one Fe(2) atom. In the twelfth O site, O(12) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Nb(2), one Nb(4), and one Fe(4) atom. In the thirteenth O site, O(13) is bonded in a distorted rectangular see-saw-like geometry to one Li(4), one Nb(2), one Nb(3), and one Fe(1) atom. In the fourteenth O site, O(14) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Nb(1), one Nb(4), and one Fe(3) atom. In the fifteenth O site, O(15) is bonded in a distorted rectangular see-saw-like geometry to one Li(4), one Nb(2), one Nb(3), and one Fe(4) atom. In the sixteenth O site, O(16) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Nb(1), one Nb(4), and one Fe(2) atom.
LiNbFeO4 is Spinel-derived structured and crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(10), one O(12), and one O(4) atom to form LiO4 tetrahedra that share  a cornercorner with one Nb(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra, corners with two equivalent Nb(2)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(4)O6 octahedra, and corners with three equivalent Nb(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-63°. The Li(1)-O(1) bond length is 2.04 Å. The Li(1)-O(10) bond length is 2.13 Å. The Li(1)-O(12) bond length is 2.14 Å. The Li(1)-O(4) bond length is 2.05 Å. In the second Li site, Li(2) is bonded to one O(11), one O(2), one O(3), and one O(9) atom to form LiO4 tetrahedra that share  a cornercorner with one Nb(2)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra, corners with two equivalent Nb(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra, and corners with three equivalent Nb(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-63°. The Li(2)-O(11) bond length is 2.13 Å. The Li(2)-O(2) bond length is 2.04 Å. The Li(2)-O(3) bond length is 2.05 Å. The Li(2)-O(9) bond length is 2.14 Å. In the third Li site, Li(3) is bonded to one O(14), one O(16), one O(6), and one O(7) atom to form LiO4 tetrahedra that share  a cornercorner with one Nb(2)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra, corners with two equivalent Nb(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra, and corners with three equivalent Nb(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-63°. The Li(3)-O(14) bond length is 2.14 Å. The Li(3)-O(16) bond length is 2.13 Å. The Li(3)-O(6) bond length is 2.05 Å. The Li(3)-O(7) bond length is 2.04 Å. In the fourth Li site, Li(4) is bonded to one O(13), one O(15), one O(5), and one O(8) atom to form LiO4 tetrahedra that share  a cornercorner with one Nb(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra, corners with two equivalent Nb(2)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(4)O6 octahedra, and corners with three equivalent Nb(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-63°. The Li(4)-O(13) bond length is 2.13 Å. The Li(4)-O(15) bond length is 2.14 Å. The Li(4)-O(5) bond length is 2.05 Å. The Li(4)-O(8) bond length is 2.04 Å. There are four inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(1), one O(11), one O(14), one O(16), one O(8), and one O(9) atom to form NbO6 octahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra,  an edgeedge with one Nb(3)O6 octahedra,  an edgeedge with one Nb(4)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with two equivalent Fe(3)O6 octahedra. The Nb(1)-O(1) bond length is 1.99 Å. The Nb(1)-O(11) bond length is 2.07 Å. The Nb(1)-O(14) bond length is 2.05 Å. The Nb(1)-O(16) bond length is 2.05 Å. The Nb(1)-O(8) bond length is 1.99 Å. The Nb(1)-O(9) bond length is 2.05 Å. In the second Nb site, Nb(2) is bonded to one O(10), one O(12), one O(13), one O(15), one O(2), and one O(7) atom to form NbO6 octahedra that share  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra,  an edgeedge with one Nb(3)O6 octahedra,  an edgeedge with one Nb(4)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Fe(4)O6 octahedra. The Nb(2)-O(10) bond length is 2.06 Å. The Nb(2)-O(12) bond length is 2.06 Å. The Nb(2)-O(13) bond length is 2.06 Å. The Nb(2)-O(15) bond length is 2.04 Å. The Nb(2)-O(2) bond length is 1.99 Å. The Nb(2)-O(7) bond length is 1.99 Å. In the third Nb site, Nb(3) is bonded to one O(11), one O(13), one O(15), one O(3), one O(5), and one O(9) atom to form NbO6 octahedra that share corners with three equivalent Li(2)O4 tetrahedra, corners with three equivalent Li(4)O4 tetrahedra,  an edgeedge with one Nb(1)O6 octahedra,  an edgeedge with one Nb(2)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra, and  an edgeedge with one Fe(4)O6 octahedra. The Nb(3)-O(11) bond length is 2.03 Å. The Nb(3)-O(13) bond length is 2.04 Å. The Nb(3)-O(15) bond length is 2.08 Å. The Nb(3)-O(3) bond length is 1.99 Å. The Nb(3)-O(5) bond length is 1.99 Å. The Nb(3)-O(9) bond length is 2.07 Å. In the fourth Nb site, Nb(4) is bonded to one O(10), one O(12), one O(14), one O(16), one O(4), and one O(6) atom to form NbO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(3)O4 tetrahedra,  an edgeedge with one Nb(1)O6 octahedra,  an edgeedge with one Nb(2)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra, and  an edgeedge with one Fe(4)O6 octahedra. The Nb(4)-O(10) bond length is 2.04 Å. The Nb(4)-O(12) bond length is 2.06 Å. The Nb(4)-O(14) bond length is 2.07 Å. The Nb(4)-O(16) bond length is 2.05 Å. The Nb(4)-O(4) bond length is 1.99 Å. The Nb(4)-O(6) bond length is 1.99 Å. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(10), one O(13), one O(2), one O(4), one O(5), and one O(7) atom to form FeO6 octahedra that share  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra,  an edgeedge with one Nb(3)O6 octahedra,  an edgeedge with one Nb(4)O6 octahedra, edges with two equivalent Nb(2)O6 octahedra, and edges with two equivalent Fe(4)O6 octahedra. The Fe(1)-O(10) bond length is 2.29 Å. The Fe(1)-O(13) bond length is 2.29 Å. The Fe(1)-O(2) bond length is 2.08 Å. The Fe(1)-O(4) bond length is 2.15 Å. The Fe(1)-O(5) bond length is 2.15 Å. The Fe(1)-O(7) bond length is 2.08 Å. In the second Fe site, Fe(2) is bonded to one O(1), one O(11), one O(16), one O(3), one O(6), and one O(8) atom to form FeO6 octahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra,  an edgeedge with one Nb(3)O6 octahedra,  an edgeedge with one Nb(4)O6 octahedra, edges with two equivalent Nb(1)O6 octahedra, and edges with two equivalent Fe(3)O6 octahedra. The Fe(2)-O(1) bond length is 2.08 Å. The Fe(2)-O(11) bond length is 2.29 Å. The Fe(2)-O(16) bond length is 2.29 Å. The Fe(2)-O(3) bond length is 2.15 Å. The Fe(2)-O(6) bond length is 2.15 Å. The Fe(2)-O(8) bond length is 2.09 Å. In the third Fe site, Fe(3) is bonded to one O(1), one O(14), one O(3), one O(6), one O(8), and one O(9) atom to form FeO6 octahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra,  an edgeedge with one Nb(3)O6 octahedra,  an edgeedge with one Nb(4)O6 octahedra, edges with two equivalent Nb(1)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. The Fe(3)-O(1) bond length is 2.16 Å. The Fe(3)-O(14) bond length is 2.27 Å. The Fe(3)-O(3) bond length is 2.08 Å. The Fe(3)-O(6) bond length is 2.08 Å. The Fe(3)-O(8) bond length is 2.16 Å. The Fe(3)-O(9) bond length is 2.27 Å. In the fourth Fe site, Fe(4) is bonded to one O(12), one O(15), one O(2), one O(4), one O(5), and one O(7) atom to form FeO6 octahedra that share  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra,  an edgeedge with one Nb(3)O6 octahedra,  an edgeedge with one Nb(4)O6 octahedra, edges with two equivalent Nb(2)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. The Fe(4)-O(12) bond length is 2.27 Å. The Fe(4)-O(15) bond length is 2.27 Å. The Fe(4)-O(2) bond length is 2.16 Å. The Fe(4)-O(4) bond length is 2.07 Å. The Fe(4)-O(5) bond length is 2.07 Å. The Fe(4)-O(7) bond length is 2.16 Å. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Nb(1), one Fe(2), 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(2), one Fe(1), and one Fe(4) atom to form a mixture of distorted corner and edge-sharing OLiNbFe2 trigonal pyramids. In the third O site, O(3) is bonded to one Li(2), one Nb(3), one Fe(2), 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(1), one Nb(4), one Fe(1), and one Fe(4) atom to form a mixture of distorted corner and edge-sharing OLiNbFe2 trigonal pyramids. In the fifth O site, O(5) is bonded to one Li(4), one Nb(3), one Fe(1), and one Fe(4) atom to form a mixture of distorted corner and edge-sharing OLiNbFe2 trigonal pyramids. In the sixth O site, O(6) is bonded to one Li(3), one Nb(4), one Fe(2), and one Fe(3) atom to form distorted corner-sharing OLiNbFe2 trigonal pyramids. In the seventh O site, O(7) is bonded to one Li(3), one Nb(2), one Fe(1), and one Fe(4) atom to form a mixture of distorted corner and edge-sharing OLiNbFe2 trigonal pyramids. In the eighth O site, O(8) is bonded in a distorted rectangular see-saw-like geometry to one Li(4), one Nb(1), one Fe(2), and one Fe(3) atom. In the ninth O site, O(9) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Nb(1), one Nb(3), and one Fe(3) atom. In the tenth O site, O(10) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Nb(2), one Nb(4), and one Fe(1) atom. In the eleventh O site, O(11) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Nb(1), one Nb(3), and one Fe(2) atom. In the twelfth O site, O(12) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Nb(2), one Nb(4), and one Fe(4) atom. In the thirteenth O site, O(13) is bonded in a distorted rectangular see-saw-like geometry to one Li(4), one Nb(2), one Nb(3), and one Fe(1) atom. In the fourteenth O site, O(14) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Nb(1), one Nb(4), and one Fe(3) atom. In the fifteenth O site, O(15) is bonded in a distorted rectangular see-saw-like geometry to one Li(4), one Nb(2), one Nb(3), and one Fe(4) atom. In the sixteenth O site, O(16) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Nb(1), one Nb(4), and one Fe(2) atom.