Li3Nb4ZnO12 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(3), one O(5), one O(6), one O(7), and one O(8) atom. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to one O(11), one O(12), one O(2), one O(3), one O(4), and one O(6) atom. In the third Li site, Li(3) is bonded in a 6-coordinate geometry to one O(1), one O(10), one O(5), one O(7), one O(8), and one O(9) atom. There are four inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(10), one O(2), one O(5), one O(6), one O(7), and one O(9) atom to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles range from 36-44°. In the second Nb site, Nb(2) is bonded to one O(1), one O(10), one O(11), one O(12), one O(2), and one O(3) atom to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles range from 36-43°. In the third Nb site, Nb(3) is bonded to one O(1), one O(11), one O(12), one O(3), one O(4), and one O(8) atom to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles range from 36-43°. In the fourth Nb site, Nb(4) is bonded to one O(4), one O(5), one O(6), one O(7), one O(8), and one O(9) atom to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles range from 36-44°. Zn(1) 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. 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 Zn(1) atom. In the second O site, O(2) is bonded in a distorted see-saw-like geometry to one Li(2), one Nb(1), one Nb(2), and one Zn(1) atom. In the third O site, O(3) is bonded in a distorted see-saw-like geometry to one Li(1), one Li(2), one Nb(2), and one Nb(3) atom. In the fourth O site, O(4) is bonded in a distorted see-saw-like geometry to one Li(2), one Nb(3), one Nb(4), and one Zn(1) atom. In the fifth O site, O(5) 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 sixth O site, O(6) 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 seventh O site, O(7) 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 eighth O site, O(8) is bonded in a distorted see-saw-like geometry to one Li(1), one Li(3), one Nb(3), and one Nb(4) atom. In the ninth O site, O(9) is bonded to one Li(3), one Nb(1), one Nb(4), and one Zn(1) atom to form distorted corner-sharing OLiNb2Zn trigonal pyramids. In the tenth O site, O(10) is bonded in a distorted see-saw-like geometry to one Li(1), one Li(3), one Nb(1), and one Nb(2) atom. In the eleventh O site, O(11) is bonded in a distorted see-saw-like geometry to one Li(2), one Nb(2), one Nb(3), and one Zn(1) atom. In the twelfth O site, O(12) is bonded to one Li(2), one Nb(2), one Nb(3), and one Zn(1) atom to form distorted corner-sharing OLiNb2Zn trigonal pyramids.
Li3Nb4ZnO12 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(3), one O(5), one O(6), one O(7), and one O(8) atom. The Li(1)-O(10) bond length is 2.36 Å. The Li(1)-O(3) bond length is 2.09 Å. The Li(1)-O(5) bond length is 2.35 Å. The Li(1)-O(6) bond length is 2.34 Å. The Li(1)-O(7) bond length is 2.07 Å. The Li(1)-O(8) bond length is 2.07 Å. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to one O(11), one O(12), one O(2), one O(3), one O(4), and one O(6) atom. The Li(2)-O(11) bond length is 2.09 Å. The Li(2)-O(12) bond length is 2.38 Å. The Li(2)-O(2) bond length is 2.37 Å. The Li(2)-O(3) bond length is 2.36 Å. The Li(2)-O(4) bond length is 2.08 Å. The Li(2)-O(6) bond length is 2.06 Å. In the third Li site, Li(3) is bonded in a 6-coordinate geometry to one O(1), one O(10), one O(5), one O(7), one O(8), and one O(9) atom. The Li(3)-O(1) bond length is 2.08 Å. The Li(3)-O(10) bond length is 2.07 Å. The Li(3)-O(5) bond length is 2.09 Å. The Li(3)-O(7) bond length is 2.33 Å. The Li(3)-O(8) bond length is 2.34 Å. The Li(3)-O(9) bond length is 2.34 Å. There are four inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(10), one O(2), one O(5), one O(6), one O(7), and one O(9) atom to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles range from 36-44°. The Nb(1)-O(10) bond length is 2.06 Å. The Nb(1)-O(2) bond length is 2.01 Å. The Nb(1)-O(5) bond length is 2.09 Å. The Nb(1)-O(6) bond length is 2.14 Å. The Nb(1)-O(7) bond length is 1.92 Å. The Nb(1)-O(9) bond length is 1.98 Å. In the second Nb site, Nb(2) is bonded to one O(1), one O(10), one O(11), one O(12), one O(2), and one O(3) atom to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles range from 36-43°. The Nb(2)-O(1) bond length is 1.99 Å. The Nb(2)-O(10) bond length is 1.95 Å. The Nb(2)-O(11) bond length is 2.01 Å. The Nb(2)-O(12) bond length is 2.09 Å. The Nb(2)-O(2) bond length is 2.14 Å. The Nb(2)-O(3) bond length is 2.05 Å. In the third Nb site, Nb(3) is bonded to one O(1), one O(11), one O(12), one O(3), one O(4), and one O(8) atom to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles range from 36-43°. The Nb(3)-O(1) bond length is 2.06 Å. The Nb(3)-O(11) bond length is 2.08 Å. The Nb(3)-O(12) bond length is 2.03 Å. The Nb(3)-O(3) bond length is 1.99 Å. The Nb(3)-O(4) bond length is 2.11 Å. The Nb(3)-O(8) bond length is 1.97 Å. In the fourth Nb site, Nb(4) is bonded to one O(4), one O(5), one O(6), one O(7), one O(8), and one O(9) atom to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles range from 36-44°. The Nb(4)-O(4) bond length is 2.00 Å. The Nb(4)-O(5) bond length is 1.93 Å. The Nb(4)-O(6) bond length is 1.93 Å. The Nb(4)-O(7) bond length is 2.15 Å. The Nb(4)-O(8) bond length is 2.07 Å. The Nb(4)-O(9) bond length is 2.17 Å. Zn(1) 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 Zn(1)-O(1) bond length is 2.39 Å. The Zn(1)-O(11) bond length is 2.37 Å. The Zn(1)-O(12) bond length is 2.03 Å. The Zn(1)-O(2) bond length is 2.02 Å. The Zn(1)-O(4) bond length is 2.34 Å. The Zn(1)-O(9) bond length is 2.01 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 Zn(1) atom. In the second O site, O(2) is bonded in a distorted see-saw-like geometry to one Li(2), one Nb(1), one Nb(2), and one Zn(1) atom. In the third O site, O(3) is bonded in a distorted see-saw-like geometry to one Li(1), one Li(2), one Nb(2), and one Nb(3) atom. In the fourth O site, O(4) is bonded in a distorted see-saw-like geometry to one Li(2), one Nb(3), one Nb(4), and one Zn(1) atom. In the fifth O site, O(5) 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 sixth O site, O(6) 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 seventh O site, O(7) 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 eighth O site, O(8) is bonded in a distorted see-saw-like geometry to one Li(1), one Li(3), one Nb(3), and one Nb(4) atom. In the ninth O site, O(9) is bonded to one Li(3), one Nb(1), one Nb(4), and one Zn(1) atom to form distorted corner-sharing OLiNb2Zn trigonal pyramids. In the tenth O site, O(10) is bonded in a distorted see-saw-like geometry to one Li(1), one Li(3), one Nb(1), and one Nb(2) atom. In the eleventh O site, O(11) is bonded in a distorted see-saw-like geometry to one Li(2), one Nb(2), one Nb(3), and one Zn(1) atom. In the twelfth O site, O(12) is bonded to one Li(2), one Nb(2), one Nb(3), and one Zn(1) atom to form distorted corner-sharing OLiNb2Zn trigonal pyramids.