LiNbFeO4 is Hausmannite-derived structured and crystallizes in the monoclinic C2 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(5), and one O(6) 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 53-61°. In the second Li site, Li(2) is bonded to two equivalent O(4) and two equivalent O(8) atoms to form LiO4 tetrahedra that share corners with two equivalent Nb(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with four equivalent Nb(2)O6 octahedra, and corners with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-63°. In the third Li site, Li(3) is bonded to two equivalent O(3) and two equivalent O(7) atoms to form LiO4 tetrahedra that share corners with two equivalent Nb(2)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent Nb(1)O6 octahedra, and corners with four equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-63°. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(1), one O(3), one O(7), one O(8), and two equivalent O(5) atoms to form NbO6 octahedra that share  a cornercorner with one Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with three equivalent Li(1)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, and edges with three equivalent Fe(2)O6 octahedra. In the second Nb site, Nb(2) is bonded to one O(2), one O(4), one O(7), one O(8), and two equivalent O(6) atoms to form NbO6 octahedra that share  a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with three equivalent Li(1)O4 tetrahedra,  an edgeedge with one Nb(1)O6 octahedra,  an edgeedge with one Nb(2)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra, and edges with three equivalent Fe(1)O6 octahedra. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(3), one O(4), one O(6), one O(8), and two equivalent O(2) atoms to form FeO6 octahedra that share  a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with three equivalent Li(1)O4 tetrahedra,  an edgeedge with one Nb(1)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra, and edges with three equivalent Nb(2)O6 octahedra. In the second Fe site, Fe(2) is bonded to one O(3), one O(4), one O(5), one O(7), and two equivalent O(1) atoms to form FeO6 octahedra that share  a cornercorner with one Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with three equivalent Li(1)O4 tetrahedra,  an edgeedge with one Nb(2)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra, and edges with three equivalent Nb(1)O6 octahedra. There are eight inequivalent O sites. In the first O site, O(5) is bonded in a rectangular see-saw-like geometry to one Li(1), two equivalent Nb(1), and one Fe(2) atom. In the second O site, O(6) is bonded in a rectangular see-saw-like geometry to one Li(1), two equivalent Nb(2), and one Fe(1) atom. In the third O site, O(7) is bonded in a rectangular see-saw-like geometry to one Li(3), one Nb(1), one Nb(2), and one Fe(2) atom. In the fourth O site, O(8) 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 fifth O site, O(1) is bonded to one Li(1), one Nb(1), and two equivalent Fe(2) atoms to form a mixture of distorted corner and edge-sharing OLiNbFe2 trigonal pyramids. In the sixth O site, O(2) is bonded to one Li(1), one Nb(2), and two equivalent Fe(1) atoms to form a mixture of distorted corner and edge-sharing OLiNbFe2 trigonal pyramids. In the seventh O site, O(3) is bonded to one Li(3), one Nb(1), one Fe(1), and one Fe(2) atom to form a mixture of distorted corner and edge-sharing OLiNbFe2 trigonal pyramids. In the eighth 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.
LiNbFeO4 is Hausmannite-derived structured and crystallizes in the monoclinic C2 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(5), and one O(6) 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 53-61°. The Li(1)-O(1) bond length is 2.05 Å. The Li(1)-O(2) bond length is 2.05 Å. The Li(1)-O(5) bond length is 2.12 Å. The Li(1)-O(6) bond length is 2.14 Å. In the second Li site, Li(2) is bonded to two equivalent O(4) and two equivalent O(8) atoms to form LiO4 tetrahedra that share corners with two equivalent Nb(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with four equivalent Nb(2)O6 octahedra, and corners with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-63°. Both Li(2)-O(4) bond lengths are 2.05 Å. Both Li(2)-O(8) bond lengths are 2.14 Å. In the third Li site, Li(3) is bonded to two equivalent O(3) and two equivalent O(7) atoms to form LiO4 tetrahedra that share corners with two equivalent Nb(2)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent Nb(1)O6 octahedra, and corners with four equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-63°. Both Li(3)-O(3) bond lengths are 2.05 Å. Both Li(3)-O(7) bond lengths are 2.14 Å. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(1), one O(3), one O(7), one O(8), and two equivalent O(5) atoms to form NbO6 octahedra that share  a cornercorner with one Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with three equivalent Li(1)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, and edges with three equivalent Fe(2)O6 octahedra. The Nb(1)-O(1) bond length is 1.98 Å. The Nb(1)-O(3) bond length is 1.98 Å. The Nb(1)-O(7) bond length is 2.27 Å. The Nb(1)-O(8) bond length is 1.93 Å. There is one shorter (1.93 Å) and one longer (2.25 Å) Nb(1)-O(5) bond length. In the second Nb site, Nb(2) is bonded to one O(2), one O(4), one O(7), one O(8), and two equivalent O(6) atoms to form NbO6 octahedra that share  a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with three equivalent Li(1)O4 tetrahedra,  an edgeedge with one Nb(1)O6 octahedra,  an edgeedge with one Nb(2)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra, and edges with three equivalent Fe(1)O6 octahedra. The Nb(2)-O(2) bond length is 1.98 Å. The Nb(2)-O(4) bond length is 2.00 Å. The Nb(2)-O(7) bond length is 1.92 Å. The Nb(2)-O(8) bond length is 2.25 Å. There is one shorter (1.93 Å) and one longer (2.24 Å) Nb(2)-O(6) bond length. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(3), one O(4), one O(6), one O(8), and two equivalent O(2) atoms to form FeO6 octahedra that share  a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with three equivalent Li(1)O4 tetrahedra,  an edgeedge with one Nb(1)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra, and edges with three equivalent Nb(2)O6 octahedra. The Fe(1)-O(3) bond length is 2.12 Å. The Fe(1)-O(4) bond length is 2.12 Å. The Fe(1)-O(6) bond length is 2.27 Å. The Fe(1)-O(8) bond length is 2.29 Å. There is one shorter (2.06 Å) and one longer (2.21 Å) Fe(1)-O(2) bond length. In the second Fe site, Fe(2) is bonded to one O(3), one O(4), one O(5), one O(7), and two equivalent O(1) atoms to form FeO6 octahedra that share  a cornercorner with one Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with three equivalent Li(1)O4 tetrahedra,  an edgeedge with one Nb(2)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra, and edges with three equivalent Nb(1)O6 octahedra. The Fe(2)-O(3) bond length is 2.13 Å. The Fe(2)-O(4) bond length is 2.11 Å. The Fe(2)-O(5) bond length is 2.26 Å. The Fe(2)-O(7) bond length is 2.29 Å. There is one shorter (2.04 Å) and one longer (2.22 Å) Fe(2)-O(1) bond length. There are eight inequivalent O sites. In the first O site, O(5) is bonded in a rectangular see-saw-like geometry to one Li(1), two equivalent Nb(1), and one Fe(2) atom. In the second O site, O(6) is bonded in a rectangular see-saw-like geometry to one Li(1), two equivalent Nb(2), and one Fe(1) atom. In the third O site, O(7) is bonded in a rectangular see-saw-like geometry to one Li(3), one Nb(1), one Nb(2), and one Fe(2) atom. In the fourth O site, O(8) 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 fifth O site, O(1) is bonded to one Li(1), one Nb(1), and two equivalent Fe(2) atoms to form a mixture of distorted corner and edge-sharing OLiNbFe2 trigonal pyramids. In the sixth O site, O(2) is bonded to one Li(1), one Nb(2), and two equivalent Fe(1) atoms to form a mixture of distorted corner and edge-sharing OLiNbFe2 trigonal pyramids. In the seventh O site, O(3) is bonded to one Li(3), one Nb(1), one Fe(1), and one Fe(2) atom to form a mixture of distorted corner and edge-sharing OLiNbFe2 trigonal pyramids. In the eighth 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.