Li3Nb4FeO12 is Ilmenite-derived structured and crystallizes in the triclinic P1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to one O(10), one O(12), one O(2), one O(3), one O(5), and one O(6) atom. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to one O(10), one O(2), one O(5), one O(6), one O(8), and one O(9) atom. In the third Li site, Li(3) is bonded in a 6-coordinate geometry to one O(1), one O(11), one O(12), one O(3), one O(4), and one O(7) atom. There are four inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(10), one O(11), one O(2), one O(3), one O(5), and one O(8) atom to form NbO6 octahedra that share corners with two equivalent Nb(3)O6 octahedra, corners with four equivalent Nb(4)O6 octahedra, and  an edgeedge with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-44°. In the second Nb site, Nb(2) is bonded to one O(1), one O(12), one O(4), one O(6), one O(7), and one O(9) atom to form NbO6 octahedra that share corners with two equivalent Nb(4)O6 octahedra, corners with four equivalent Nb(3)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-42°. In the third Nb site, Nb(3) is bonded to one O(1), one O(11), one O(12), one O(2), one O(4), and one O(9) atom to form NbO6 octahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent Nb(1)O6 octahedra, corners with four equivalent Nb(2)O6 octahedra, and  a faceface with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-60°. In the fourth Nb site, Nb(4) is bonded to one O(10), one O(3), one O(5), one O(6), one O(7), and one O(8) atom to form NbO6 octahedra that share corners with two equivalent Nb(2)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, and corners with four equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-62°. Fe(1) is bonded to one O(1), one O(11), one O(4), one O(7), one O(8), and one O(9) atom to form distorted FeO6 octahedra that share  a cornercorner with one Nb(3)O6 octahedra, corners with two equivalent Nb(4)O6 octahedra,  an edgeedge with one Nb(1)O6 octahedra, edges with two equivalent Nb(2)O6 octahedra, and  a faceface with one Nb(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-62°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted see-saw-like geometry to one Li(3), one Nb(2), one Nb(3), and one Fe(1) atom. In the second O site, O(2) is bonded in a distorted see-saw-like geometry to one Li(1), one Li(2), one Nb(1), and one Nb(3) atom. In the third O site, O(3) is bonded in a distorted see-saw-like geometry to one Li(1), one Li(3), one Nb(1), and one Nb(4) atom. In the fourth O site, O(4) is bonded in a distorted see-saw-like geometry to one Li(3), one Nb(2), one Nb(3), and one Fe(1) atom. In the fifth O site, O(5) is bonded in a distorted see-saw-like geometry to one Li(1), one Li(2), one Nb(1), and one Nb(4) atom. In the sixth O site, O(6) is bonded in a distorted see-saw-like geometry to one Li(1), one Li(2), one Nb(2), and one Nb(4) atom. In the seventh O site, O(7) is bonded in a distorted see-saw-like geometry to one Li(3), one Nb(2), one Nb(4), and one Fe(1) atom. In the eighth O site, O(8) is bonded in a distorted see-saw-like geometry to one Li(2), one Nb(1), one Nb(4), and one Fe(1) atom. In the ninth O site, O(9) is bonded in a distorted see-saw-like geometry to one Li(2), one Nb(2), one Nb(3), and one Fe(1) atom. In the tenth O site, O(10) is bonded in a distorted see-saw-like geometry to one Li(1), one Li(2), one Nb(1), and one Nb(4) atom. In the eleventh O site, O(11) is bonded in a distorted see-saw-like geometry to one Li(3), one Nb(1), one Nb(3), and one Fe(1) atom. In the twelfth O site, O(12) is bonded in a distorted see-saw-like geometry to one Li(1), one Li(3), one Nb(2), and one Nb(3) atom.
Li3Nb4FeO12 is Ilmenite-derived structured and crystallizes in the triclinic P1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to one O(10), one O(12), one O(2), one O(3), one O(5), and one O(6) atom. The Li(1)-O(10) bond length is 2.10 Å. The Li(1)-O(12) bond length is 2.10 Å. The Li(1)-O(2) bond length is 2.10 Å. The Li(1)-O(3) bond length is 2.29 Å. The Li(1)-O(5) bond length is 2.30 Å. The Li(1)-O(6) bond length is 2.33 Å. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to one O(10), one O(2), one O(5), one O(6), one O(8), and one O(9) atom. The Li(2)-O(10) bond length is 2.28 Å. The Li(2)-O(2) bond length is 2.31 Å. The Li(2)-O(5) bond length is 2.11 Å. The Li(2)-O(6) bond length is 2.09 Å. The Li(2)-O(8) bond length is 2.30 Å. The Li(2)-O(9) bond length is 2.12 Å. In the third Li site, Li(3) is bonded in a 6-coordinate geometry to one O(1), one O(11), one O(12), one O(3), one O(4), and one O(7) atom. The Li(3)-O(1) bond length is 2.12 Å. The Li(3)-O(11) bond length is 2.11 Å. The Li(3)-O(12) bond length is 2.33 Å. The Li(3)-O(3) bond length is 2.08 Å. The Li(3)-O(4) bond length is 2.30 Å. The Li(3)-O(7) bond length is 2.33 Å. There are four inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(10), one O(11), one O(2), one O(3), one O(5), and one O(8) atom to form NbO6 octahedra that share corners with two equivalent Nb(3)O6 octahedra, corners with four equivalent Nb(4)O6 octahedra, and  an edgeedge with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-44°. The Nb(1)-O(10) bond length is 2.19 Å. The Nb(1)-O(11) bond length is 1.97 Å. The Nb(1)-O(2) bond length is 2.09 Å. The Nb(1)-O(3) bond length is 1.91 Å. The Nb(1)-O(5) bond length is 1.92 Å. The Nb(1)-O(8) bond length is 2.21 Å. In the second Nb site, Nb(2) is bonded to one O(1), one O(12), one O(4), one O(6), one O(7), and one O(9) atom to form NbO6 octahedra that share corners with two equivalent Nb(4)O6 octahedra, corners with four equivalent Nb(3)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-42°. The Nb(2)-O(1) bond length is 1.97 Å. The Nb(2)-O(12) bond length is 2.09 Å. The Nb(2)-O(4) bond length is 2.12 Å. The Nb(2)-O(6) bond length is 1.93 Å. The Nb(2)-O(7) bond length is 2.18 Å. The Nb(2)-O(9) bond length is 1.98 Å. In the third Nb site, Nb(3) is bonded to one O(1), one O(11), one O(12), one O(2), one O(4), and one O(9) atom to form NbO6 octahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent Nb(1)O6 octahedra, corners with four equivalent Nb(2)O6 octahedra, and  a faceface with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-60°. The Nb(3)-O(1) bond length is 2.16 Å. The Nb(3)-O(11) bond length is 2.16 Å. The Nb(3)-O(12) bond length is 1.95 Å. The Nb(3)-O(2) bond length is 1.94 Å. The Nb(3)-O(4) bond length is 1.98 Å. The Nb(3)-O(9) bond length is 2.13 Å. In the fourth Nb site, Nb(4) is bonded to one O(10), one O(3), one O(5), one O(6), one O(7), and one O(8) atom to form NbO6 octahedra that share corners with two equivalent Nb(2)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, and corners with four equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-62°. The Nb(4)-O(10) bond length is 1.90 Å. The Nb(4)-O(3) bond length is 2.18 Å. The Nb(4)-O(5) bond length is 2.12 Å. The Nb(4)-O(6) bond length is 2.10 Å. The Nb(4)-O(7) bond length is 1.97 Å. The Nb(4)-O(8) bond length is 1.97 Å. Fe(1) is bonded to one O(1), one O(11), one O(4), one O(7), one O(8), and one O(9) atom to form distorted FeO6 octahedra that share  a cornercorner with one Nb(3)O6 octahedra, corners with two equivalent Nb(4)O6 octahedra,  an edgeedge with one Nb(1)O6 octahedra, edges with two equivalent Nb(2)O6 octahedra, and  a faceface with one Nb(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-62°. The Fe(1)-O(1) bond length is 2.23 Å. The Fe(1)-O(11) bond length is 2.22 Å. The Fe(1)-O(4) bond length is 2.15 Å. The Fe(1)-O(7) bond length is 2.11 Å. The Fe(1)-O(8) bond length is 2.07 Å. The Fe(1)-O(9) bond length is 2.23 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted see-saw-like geometry to one Li(3), one Nb(2), one Nb(3), and one Fe(1) atom. In the second O site, O(2) is bonded in a distorted see-saw-like geometry to one Li(1), one Li(2), one Nb(1), and one Nb(3) atom. In the third O site, O(3) is bonded in a distorted see-saw-like geometry to one Li(1), one Li(3), one Nb(1), and one Nb(4) atom. In the fourth O site, O(4) is bonded in a distorted see-saw-like geometry to one Li(3), one Nb(2), one Nb(3), and one Fe(1) atom. In the fifth O site, O(5) is bonded in a distorted see-saw-like geometry to one Li(1), one Li(2), one Nb(1), and one Nb(4) atom. In the sixth O site, O(6) is bonded in a distorted see-saw-like geometry to one Li(1), one Li(2), one Nb(2), and one Nb(4) atom. In the seventh O site, O(7) is bonded in a distorted see-saw-like geometry to one Li(3), one Nb(2), one Nb(4), and one Fe(1) atom. In the eighth O site, O(8) is bonded in a distorted see-saw-like geometry to one Li(2), one Nb(1), one Nb(4), and one Fe(1) atom. In the ninth O site, O(9) is bonded in a distorted see-saw-like geometry to one Li(2), one Nb(2), one Nb(3), and one Fe(1) atom. In the tenth O site, O(10) is bonded in a distorted see-saw-like geometry to one Li(1), one Li(2), one Nb(1), and one Nb(4) atom. In the eleventh O site, O(11) is bonded in a distorted see-saw-like geometry to one Li(3), one Nb(1), one Nb(3), and one Fe(1) atom. In the twelfth O site, O(12) is bonded in a distorted see-saw-like geometry to one Li(1), one Li(3), one Nb(2), and one Nb(3) atom.