Li4Nb3V3(SbO8)2 is Hausmannite-derived structured and crystallizes in the monoclinic Cm space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(12), one O(3), and two equivalent O(9) atoms to form LiO4 tetrahedra that share  a cornercorner with one Nb(1)O6 octahedra, corners with two equivalent V(1)O6 octahedra, corners with two equivalent V(2)O6 octahedra, and corners with four equivalent Nb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-59°. In the second Li site, Li(2) is bonded in a rectangular see-saw-like geometry to one O(5), one O(7), and two equivalent O(11) atoms. In the third Li site, Li(3) is bonded in a rectangular see-saw-like geometry to one O(4), one O(8), and two equivalent O(1) atoms. In the fourth Li site, Li(4) is bonded to one O(10), one O(2), and two equivalent O(6) atoms to form LiO4 tetrahedra that share  a cornercorner with one V(2)O6 octahedra, corners with two equivalent Nb(1)O6 octahedra, corners with two equivalent Nb(2)O6 octahedra, and corners with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-56°. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(3), one O(4), two equivalent O(11), and two equivalent O(6) atoms to form NbO6 octahedra that share  a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, and edges with four equivalent V(1)O6 octahedra. In the second Nb site, Nb(2) is bonded to one O(1), one O(10), one O(12), one O(5), one O(8), and one O(9) atom to form NbO6 octahedra that share  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, edges with two equivalent Nb(2)O6 octahedra, and edges with two equivalent V(2)O6 octahedra. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(11), one O(2), one O(3), one O(4), one O(6), and one O(7) atom to form VO6 octahedra that share  a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, edges with two equivalent Nb(1)O6 octahedra, and edges with two equivalent V(1)O6 octahedra. In the second V site, V(2) is bonded to one O(10), one O(5), two equivalent O(1), and two equivalent O(9) atoms to form VO6 octahedra that share  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, and edges with four equivalent Nb(2)O6 octahedra. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 6-coordinate geometry to one O(2), one O(8), two equivalent O(1), and two equivalent O(6) atoms. In the second Sb site, Sb(2) is bonded in a 6-coordinate geometry to one O(12), one O(7), two equivalent O(11), and two equivalent O(9) atoms. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(3), one Nb(2), one V(2), and one Sb(1) atom. In the second O site, O(2) is bonded to one Li(4), two equivalent V(1), and one Sb(1) atom to form distorted corner-sharing OLiV2Sb tetrahedra. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Nb(1), and two equivalent V(1) atoms. In the fourth O site, O(4) is bonded to one Li(3), one Nb(1), and two equivalent V(1) atoms to form distorted corner-sharing OLiNbV2 tetrahedra. In the fifth O site, O(5) is bonded in a distorted tetrahedral geometry to one Li(2), two equivalent Nb(2), and one V(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(4), one Nb(1), one V(1), and one Sb(1) atom. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to one Li(2), two equivalent V(1), and one Sb(2) atom. In the eighth O site, O(8) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), two equivalent Nb(2), and one Sb(1) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Li(1), one Nb(2), one V(2), and one Sb(2) atom. In the tenth O site, O(10) is bonded in a rectangular see-saw-like geometry to one Li(4), two equivalent Nb(2), and one V(2) atom. In the eleventh O site, O(11) is bonded in a rectangular see-saw-like geometry to one Li(2), one Nb(1), one V(1), and one Sb(2) atom. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Li(1), two equivalent Nb(2), and one Sb(2) atom.
Li4Nb3V3(SbO8)2 is Hausmannite-derived structured and crystallizes in the monoclinic Cm space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(12), one O(3), and two equivalent O(9) atoms to form LiO4 tetrahedra that share  a cornercorner with one Nb(1)O6 octahedra, corners with two equivalent V(1)O6 octahedra, corners with two equivalent V(2)O6 octahedra, and corners with four equivalent Nb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-59°. The Li(1)-O(12) bond length is 2.00 Å. The Li(1)-O(3) bond length is 2.19 Å. Both Li(1)-O(9) bond lengths are 2.01 Å. In the second Li site, Li(2) is bonded in a rectangular see-saw-like geometry to one O(5), one O(7), and two equivalent O(11) atoms. The Li(2)-O(5) bond length is 1.93 Å. The Li(2)-O(7) bond length is 2.06 Å. Both Li(2)-O(11) bond lengths are 2.06 Å. In the third Li site, Li(3) is bonded in a rectangular see-saw-like geometry to one O(4), one O(8), and two equivalent O(1) atoms. The Li(3)-O(4) bond length is 1.93 Å. The Li(3)-O(8) bond length is 2.04 Å. Both Li(3)-O(1) bond lengths are 2.04 Å. In the fourth Li site, Li(4) is bonded to one O(10), one O(2), and two equivalent O(6) atoms to form LiO4 tetrahedra that share  a cornercorner with one V(2)O6 octahedra, corners with two equivalent Nb(1)O6 octahedra, corners with two equivalent Nb(2)O6 octahedra, and corners with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-56°. The Li(4)-O(10) bond length is 2.16 Å. The Li(4)-O(2) bond length is 2.03 Å. Both Li(4)-O(6) bond lengths are 2.03 Å. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(3), one O(4), two equivalent O(11), and two equivalent O(6) atoms to form NbO6 octahedra that share  a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, and edges with four equivalent V(1)O6 octahedra. The Nb(1)-O(3) bond length is 2.01 Å. The Nb(1)-O(4) bond length is 2.02 Å. Both Nb(1)-O(11) bond lengths are 2.20 Å. Both Nb(1)-O(6) bond lengths are 1.92 Å. In the second Nb site, Nb(2) is bonded to one O(1), one O(10), one O(12), one O(5), one O(8), and one O(9) atom to form NbO6 octahedra that share  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, edges with two equivalent Nb(2)O6 octahedra, and edges with two equivalent V(2)O6 octahedra. The Nb(2)-O(1) bond length is 2.18 Å. The Nb(2)-O(10) bond length is 2.10 Å. The Nb(2)-O(12) bond length is 2.07 Å. The Nb(2)-O(5) bond length is 2.10 Å. The Nb(2)-O(8) bond length is 2.15 Å. The Nb(2)-O(9) bond length is 1.90 Å. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(11), one O(2), one O(3), one O(4), one O(6), and one O(7) atom to form VO6 octahedra that share  a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, edges with two equivalent Nb(1)O6 octahedra, and edges with two equivalent V(1)O6 octahedra. The V(1)-O(11) bond length is 2.07 Å. The V(1)-O(2) bond length is 1.97 Å. The V(1)-O(3) bond length is 2.13 Å. The V(1)-O(4) bond length is 2.11 Å. The V(1)-O(6) bond length is 2.09 Å. The V(1)-O(7) bond length is 2.08 Å. In the second V site, V(2) is bonded to one O(10), one O(5), two equivalent O(1), and two equivalent O(9) atoms to form VO6 octahedra that share  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, and edges with four equivalent Nb(2)O6 octahedra. The V(2)-O(10) bond length is 2.17 Å. The V(2)-O(5) bond length is 2.12 Å. Both V(2)-O(1) bond lengths are 2.14 Å. Both V(2)-O(9) bond lengths are 2.16 Å. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 6-coordinate geometry to one O(2), one O(8), two equivalent O(1), and two equivalent O(6) atoms. The Sb(1)-O(2) bond length is 2.58 Å. The Sb(1)-O(8) bond length is 2.20 Å. Both Sb(1)-O(1) bond lengths are 2.07 Å. Both Sb(1)-O(6) bond lengths are 2.67 Å. In the second Sb site, Sb(2) is bonded in a 6-coordinate geometry to one O(12), one O(7), two equivalent O(11), and two equivalent O(9) atoms. The Sb(2)-O(12) bond length is 2.61 Å. The Sb(2)-O(7) bond length is 2.11 Å. Both Sb(2)-O(11) bond lengths are 2.11 Å. Both Sb(2)-O(9) bond lengths are 2.67 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(3), one Nb(2), one V(2), and one Sb(1) atom. In the second O site, O(2) is bonded to one Li(4), two equivalent V(1), and one Sb(1) atom to form distorted corner-sharing OLiV2Sb tetrahedra. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Nb(1), and two equivalent V(1) atoms. In the fourth O site, O(4) is bonded to one Li(3), one Nb(1), and two equivalent V(1) atoms to form distorted corner-sharing OLiNbV2 tetrahedra. In the fifth O site, O(5) is bonded in a distorted tetrahedral geometry to one Li(2), two equivalent Nb(2), and one V(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(4), one Nb(1), one V(1), and one Sb(1) atom. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to one Li(2), two equivalent V(1), and one Sb(2) atom. In the eighth O site, O(8) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), two equivalent Nb(2), and one Sb(1) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Li(1), one Nb(2), one V(2), and one Sb(2) atom. In the tenth O site, O(10) is bonded in a rectangular see-saw-like geometry to one Li(4), two equivalent Nb(2), and one V(2) atom. In the eleventh O site, O(11) is bonded in a rectangular see-saw-like geometry to one Li(2), one Nb(1), one V(1), and one Sb(2) atom. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Li(1), two equivalent Nb(2), and one Sb(2) atom.