LiNbO3 is Calcite structured and crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to one O(1), one O(11), one O(2), one O(3), one O(4), and one O(7) atom. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to one O(10), one O(12), one O(5), one O(6), one O(8), and one O(9) atom. In the third Li site, Li(3) is bonded to one O(1), one O(12), one O(3), one O(4), one O(5), and one O(8) atom to form distorted LiO6 octahedra that share  a cornercorner with one Nb(1)O6 octahedra, corners with two equivalent Nb(2)O6 octahedra,  an edgeedge with one Nb(4)O6 octahedra, edges with two equivalent Nb(3)O6 octahedra, and  a faceface with one Nb(2)O6 octahedra. The corner-sharing octahedral tilt angles are 61°. In the fourth Li site, Li(4) is bonded in a 6-coordinate geometry to one O(10), one O(11), one O(2), one O(6), one O(7), 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(11), one O(2), one O(3), one O(6), and one O(7) atom to form distorted NbO6 octahedra that share  a cornercorner with one Li(3)O6 octahedra, corners with three equivalent Nb(3)O6 octahedra, and corners with three equivalent Nb(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-61°. In the second Nb site, Nb(2) is bonded to one O(1), one O(12), one O(4), one O(5), one O(8), and one O(9) atom to form distorted NbO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with three equivalent Nb(3)O6 octahedra, corners with three equivalent Nb(4)O6 octahedra, and  a faceface with one Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-61°. In the third Nb site, Nb(3) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(7) atom to form distorted NbO6 octahedra that share corners with three equivalent Nb(1)O6 octahedra, corners with three equivalent Nb(2)O6 octahedra, and edges with two equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles are 42°. In the fourth Nb site, Nb(4) is bonded to one O(10), one O(11), one O(12), one O(6), one O(8), and one O(9) atom to form distorted NbO6 octahedra that share corners with three equivalent Nb(1)O6 octahedra, corners with three equivalent Nb(2)O6 octahedra, and  an edgeedge with one Li(3)O6 octahedra. The corner-sharing octahedral tilt angles are 42°. 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(1), one Li(3), one Nb(2), and one Nb(3) atom. In the second O site, O(2) is bonded in a distorted see-saw-like geometry to one Li(1), one Li(4), 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(3) atom. In the fourth O site, O(4) is bonded in a distorted see-saw-like geometry to one Li(1), one Li(3), one Nb(2), and one Nb(3) atom. In the fifth O site, O(5) is bonded in a distorted see-saw-like geometry to one Li(2), one Li(3), one Nb(2), and one Nb(3) atom. In the sixth O site, O(6) is bonded in a distorted see-saw-like geometry to one Li(2), one Li(4), 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(4), one Nb(1), and one Nb(3) atom. In the eighth O site, O(8) is bonded in a distorted see-saw-like geometry to one Li(2), one Li(3), one Nb(2), and one Nb(4) atom. In the ninth O site, O(9) is bonded in a distorted see-saw-like geometry to one Li(2), one Li(4), one Nb(2), and one Nb(4) atom. In the tenth O site, O(10) is bonded in a distorted see-saw-like geometry to one Li(2), one Li(4), 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(1), one Li(4), one Nb(1), and one Nb(4) atom. In the twelfth O site, O(12) is bonded in a distorted see-saw-like geometry to one Li(2), one Li(3), one Nb(2), and one Nb(4) atom.
LiNbO3 is Calcite structured and crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to one O(1), one O(11), one O(2), one O(3), one O(4), and one O(7) atom. The Li(1)-O(1) bond length is 2.25 Å. The Li(1)-O(11) bond length is 2.04 Å. The Li(1)-O(2) bond length is 2.25 Å. The Li(1)-O(3) bond length is 2.26 Å. The Li(1)-O(4) bond length is 2.04 Å. The Li(1)-O(7) bond length is 2.03 Å. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to one O(10), one O(12), one O(5), one O(6), one O(8), and one O(9) atom. The Li(2)-O(10) bond length is 2.04 Å. The Li(2)-O(12) bond length is 2.03 Å. The Li(2)-O(5) bond length is 2.04 Å. The Li(2)-O(6) bond length is 2.25 Å. The Li(2)-O(8) bond length is 2.25 Å. The Li(2)-O(9) bond length is 2.26 Å. In the third Li site, Li(3) is bonded to one O(1), one O(12), one O(3), one O(4), one O(5), and one O(8) atom to form distorted LiO6 octahedra that share  a cornercorner with one Nb(1)O6 octahedra, corners with two equivalent Nb(2)O6 octahedra,  an edgeedge with one Nb(4)O6 octahedra, edges with two equivalent Nb(3)O6 octahedra, and  a faceface with one Nb(2)O6 octahedra. The corner-sharing octahedral tilt angles are 61°. The Li(3)-O(1) bond length is 2.04 Å. The Li(3)-O(12) bond length is 2.24 Å. The Li(3)-O(3) bond length is 2.04 Å. The Li(3)-O(4) bond length is 2.25 Å. The Li(3)-O(5) bond length is 2.25 Å. The Li(3)-O(8) bond length is 2.04 Å. In the fourth Li site, Li(4) is bonded in a 6-coordinate geometry to one O(10), one O(11), one O(2), one O(6), one O(7), and one O(9) atom. The Li(4)-O(10) bond length is 2.25 Å. The Li(4)-O(11) bond length is 2.26 Å. The Li(4)-O(2) bond length is 2.04 Å. The Li(4)-O(6) bond length is 2.03 Å. The Li(4)-O(7) bond length is 2.25 Å. The Li(4)-O(9) bond length is 2.04 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(6), and one O(7) atom to form distorted NbO6 octahedra that share  a cornercorner with one Li(3)O6 octahedra, corners with three equivalent Nb(3)O6 octahedra, and corners with three equivalent Nb(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-61°. The Nb(1)-O(10) bond length is 2.15 Å. The Nb(1)-O(11) bond length is 2.15 Å. The Nb(1)-O(2) bond length is 1.90 Å. The Nb(1)-O(3) bond length is 1.90 Å. The Nb(1)-O(6) bond length is 1.90 Å. The Nb(1)-O(7) bond length is 2.15 Å. In the second Nb site, Nb(2) is bonded to one O(1), one O(12), one O(4), one O(5), one O(8), and one O(9) atom to form distorted NbO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with three equivalent Nb(3)O6 octahedra, corners with three equivalent Nb(4)O6 octahedra, and  a faceface with one Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-61°. The Nb(2)-O(1) bond length is 1.90 Å. The Nb(2)-O(12) bond length is 2.15 Å. The Nb(2)-O(4) bond length is 2.15 Å. The Nb(2)-O(5) bond length is 2.15 Å. The Nb(2)-O(8) bond length is 1.90 Å. The Nb(2)-O(9) bond length is 1.90 Å. In the third Nb site, Nb(3) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(7) atom to form distorted NbO6 octahedra that share corners with three equivalent Nb(1)O6 octahedra, corners with three equivalent Nb(2)O6 octahedra, and edges with two equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles are 42°. The Nb(3)-O(1) bond length is 2.15 Å. The Nb(3)-O(2) bond length is 2.15 Å. The Nb(3)-O(3) bond length is 2.15 Å. The Nb(3)-O(4) bond length is 1.90 Å. The Nb(3)-O(5) bond length is 1.90 Å. The Nb(3)-O(7) bond length is 1.90 Å. In the fourth Nb site, Nb(4) is bonded to one O(10), one O(11), one O(12), one O(6), one O(8), and one O(9) atom to form distorted NbO6 octahedra that share corners with three equivalent Nb(1)O6 octahedra, corners with three equivalent Nb(2)O6 octahedra, and  an edgeedge with one Li(3)O6 octahedra. The corner-sharing octahedral tilt angles are 42°. The Nb(4)-O(10) bond length is 1.90 Å. The Nb(4)-O(11) bond length is 1.90 Å. The Nb(4)-O(12) bond length is 1.90 Å. The Nb(4)-O(6) bond length is 2.15 Å. The Nb(4)-O(8) bond length is 2.15 Å. The Nb(4)-O(9) bond length is 2.15 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(1), one Li(3), one Nb(2), and one Nb(3) atom. In the second O site, O(2) is bonded in a distorted see-saw-like geometry to one Li(1), one Li(4), 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(3) atom. In the fourth O site, O(4) is bonded in a distorted see-saw-like geometry to one Li(1), one Li(3), one Nb(2), and one Nb(3) atom. In the fifth O site, O(5) is bonded in a distorted see-saw-like geometry to one Li(2), one Li(3), one Nb(2), and one Nb(3) atom. In the sixth O site, O(6) is bonded in a distorted see-saw-like geometry to one Li(2), one Li(4), 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(4), one Nb(1), and one Nb(3) atom. In the eighth O site, O(8) is bonded in a distorted see-saw-like geometry to one Li(2), one Li(3), one Nb(2), and one Nb(4) atom. In the ninth O site, O(9) is bonded in a distorted see-saw-like geometry to one Li(2), one Li(4), one Nb(2), and one Nb(4) atom. In the tenth O site, O(10) is bonded in a distorted see-saw-like geometry to one Li(2), one Li(4), 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(1), one Li(4), one Nb(1), and one Nb(4) atom. In the twelfth O site, O(12) is bonded in a distorted see-saw-like geometry to one Li(2), one Li(3), one Nb(2), and one Nb(4) atom.