Li3V4MnO12 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 to one O(10), one O(12), one O(2), one O(3), one O(5), and one O(6) atom to form distorted LiO6 octahedra that share  a cornercorner with one V(4)O6 octahedra, corners with four equivalent Li(2)O6 octahedra,  an edgeedge with one V(2)O6 octahedra, edges with two equivalent V(1)O6 octahedra, and  a faceface with one V(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-61°. In the second Li site, Li(2) is bonded to one O(10), one O(2), one O(5), one O(6), one O(8), and one O(9) atom to form distorted LiO6 octahedra that share  a cornercorner with one V(1)O6 octahedra, corners with two equivalent V(2)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with two equivalent V(4)O6 octahedra, and  a faceface with one V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-68°. 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 V sites. In the first V site, V(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 distorted VO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra, corners with four equivalent V(4)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, and  a faceface with one Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-61°. In the second V site, V(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 distorted VO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent V(4)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra, and edges with two equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 36-68°. In the third V site, V(3) is bonded in a 6-coordinate geometry to one O(1), one O(11), one O(12), one O(2), one O(4), and one O(9) atom. In the fourth V site, V(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 distorted VO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra, corners with two equivalent V(2)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, corners with four equivalent V(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, and  a faceface with one Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 36-62°. Mn(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 MnO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent V(4)O6 octahedra,  an edgeedge with one V(1)O6 octahedra, and edges with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-62°. 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 V(2), one V(3), and one Mn(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 V(1), and one V(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 V(1), and one V(4) atom. In the fourth O site, O(4) is bonded in a distorted see-saw-like geometry to one Li(3), one V(2), one V(3), and one Mn(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 V(1), and one V(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 V(2), and one V(4) atom. In the seventh O site, O(7) is bonded in a distorted see-saw-like geometry to one Li(3), one V(2), one V(4), and one Mn(1) atom. In the eighth O site, O(8) is bonded in a distorted trigonal pyramidal geometry to one Li(2), one V(1), one V(4), and one Mn(1) atom. In the ninth O site, O(9) is bonded in a see-saw-like geometry to one Li(2), one V(2), one V(3), and one Mn(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 V(1), and one V(4) atom. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one Li(3), one V(1), one V(3), and one Mn(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 V(2), and one V(3) atom.
Li3V4MnO12 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 to one O(10), one O(12), one O(2), one O(3), one O(5), and one O(6) atom to form distorted LiO6 octahedra that share  a cornercorner with one V(4)O6 octahedra, corners with four equivalent Li(2)O6 octahedra,  an edgeedge with one V(2)O6 octahedra, edges with two equivalent V(1)O6 octahedra, and  a faceface with one V(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-61°. The Li(1)-O(10) bond length is 2.05 Å. The Li(1)-O(12) bond length is 2.04 Å. The Li(1)-O(2) bond length is 2.06 Å. The Li(1)-O(3) bond length is 2.13 Å. The Li(1)-O(5) bond length is 2.17 Å. The Li(1)-O(6) bond length is 2.24 Å. In the second Li site, Li(2) is bonded to one O(10), one O(2), one O(5), one O(6), one O(8), and one O(9) atom to form distorted LiO6 octahedra that share  a cornercorner with one V(1)O6 octahedra, corners with two equivalent V(2)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with two equivalent V(4)O6 octahedra, and  a faceface with one V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-68°. The Li(2)-O(10) bond length is 2.20 Å. The Li(2)-O(2) bond length is 2.16 Å. The Li(2)-O(5) bond length is 2.06 Å. The Li(2)-O(6) bond length is 2.07 Å. The Li(2)-O(8) bond length is 2.20 Å. The Li(2)-O(9) bond length is 2.14 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 2.04 Å. The Li(3)-O(11) bond length is 2.02 Å. The Li(3)-O(12) bond length is 2.29 Å. The Li(3)-O(3) bond length is 2.08 Å. The Li(3)-O(4) bond length is 2.16 Å. The Li(3)-O(7) bond length is 2.22 Å. There are four inequivalent V sites. In the first V site, V(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 distorted VO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra, corners with four equivalent V(4)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, and  a faceface with one Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-61°. The V(1)-O(10) bond length is 2.14 Å. The V(1)-O(11) bond length is 1.75 Å. The V(1)-O(2) bond length is 2.11 Å. The V(1)-O(3) bond length is 1.75 Å. The V(1)-O(5) bond length is 1.75 Å. The V(1)-O(8) bond length is 2.22 Å. In the second V site, V(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 distorted VO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent V(4)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra, and edges with two equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 36-68°. The V(2)-O(1) bond length is 1.92 Å. The V(2)-O(12) bond length is 2.13 Å. The V(2)-O(4) bond length is 2.04 Å. The V(2)-O(6) bond length is 1.76 Å. The V(2)-O(7) bond length is 2.06 Å. The V(2)-O(9) bond length is 1.95 Å. In the third V site, V(3) is bonded in a 6-coordinate geometry to one O(1), one O(11), one O(12), one O(2), one O(4), and one O(9) atom. The V(3)-O(1) bond length is 2.16 Å. The V(3)-O(11) bond length is 2.26 Å. The V(3)-O(12) bond length is 1.74 Å. The V(3)-O(2) bond length is 1.74 Å. The V(3)-O(4) bond length is 1.81 Å. The V(3)-O(9) bond length is 2.00 Å. In the fourth V site, V(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 distorted VO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra, corners with two equivalent V(2)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, corners with four equivalent V(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, and  a faceface with one Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 36-62°. The V(4)-O(10) bond length is 1.75 Å. The V(4)-O(3) bond length is 2.13 Å. The V(4)-O(5) bond length is 2.09 Å. The V(4)-O(6) bond length is 2.08 Å. The V(4)-O(7) bond length is 1.95 Å. The V(4)-O(8) bond length is 1.92 Å. Mn(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 MnO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent V(4)O6 octahedra,  an edgeedge with one V(1)O6 octahedra, and edges with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-62°. The Mn(1)-O(1) bond length is 1.98 Å. The Mn(1)-O(11) bond length is 2.20 Å. The Mn(1)-O(4) bond length is 2.17 Å. The Mn(1)-O(7) bond length is 2.01 Å. The Mn(1)-O(8) bond length is 1.96 Å. The Mn(1)-O(9) bond length is 1.99 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 V(2), one V(3), and one Mn(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 V(1), and one V(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 V(1), and one V(4) atom. In the fourth O site, O(4) is bonded in a distorted see-saw-like geometry to one Li(3), one V(2), one V(3), and one Mn(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 V(1), and one V(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 V(2), and one V(4) atom. In the seventh O site, O(7) is bonded in a distorted see-saw-like geometry to one Li(3), one V(2), one V(4), and one Mn(1) atom. In the eighth O site, O(8) is bonded in a distorted trigonal pyramidal geometry to one Li(2), one V(1), one V(4), and one Mn(1) atom. In the ninth O site, O(9) is bonded in a see-saw-like geometry to one Li(2), one V(2), one V(3), and one Mn(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 V(1), and one V(4) atom. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one Li(3), one V(1), one V(3), and one Mn(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 V(2), and one V(3) atom.