LiNbO3 is Ilmenite-like structured and crystallizes in the triclinic P1 space group. There are ten inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to one O(2), one O(24), one O(29), 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(13), 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(3), one O(4), one O(5), one O(7), and one O(8) atom. In the fourth Li site, Li(4) is bonded in a 6-coordinate geometry to one O(11), one O(12), one O(14), one O(15), one O(16), and one O(19) atom. In the fifth Li site, Li(5) is bonded in a 6-coordinate geometry to one O(10), one O(11), one O(14), one O(19), one O(6), and one O(9) atom. In the sixth Li site, Li(6) is bonded in a 6-coordinate geometry to one O(17), one O(18), one O(20), one O(21), one O(22), and one O(25) atom. In the seventh Li site, Li(7) is bonded in a 6-coordinate geometry to one O(12), one O(15), one O(16), one O(17), one O(20), and one O(25) atom. In the eighth Li site, Li(8) is bonded in a 6-coordinate geometry to one O(23), one O(24), one O(26), one O(27), one O(28), and one O(30) atom. In the ninth Li site, Li(9) is bonded in a 6-coordinate geometry to one O(18), one O(21), one O(22), one O(23), one O(26), and one O(30) atom. In the tenth Li site, Li(10) is bonded in a 6-coordinate geometry to one O(2), one O(24), one O(27), one O(28), one O(29), and one O(7) atom. There are ten inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(2), one O(24), one O(28), one O(29), one O(3), and one O(7) atom to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles range from 36-41°. In the second Nb site, Nb(2) is bonded to one O(1), one O(13), one O(4), one O(5), one O(8), and one O(9) atom to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles range from 34-39°. 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 corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles range from 34-40°. In the fourth Nb site, Nb(4) is bonded to one O(10), one O(11), one O(14), one O(15), one O(19), and one O(6) atom to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles range from 39-40°. In the fifth Nb site, Nb(5) is bonded to one O(10), one O(11), one O(13), one O(6), one O(8), and one O(9) atom to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles range from 39-40°. In the sixth Nb site, Nb(6) is bonded to one O(12), one O(16), one O(17), one O(20), one O(21), and one O(25) atom to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 40°. In the seventh Nb site, Nb(7) is bonded to one O(12), one O(14), one O(15), one O(16), one O(17), and one O(19) atom to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles range from 39-40°. In the eighth Nb site, Nb(8) is bonded to one O(18), one O(22), one O(23), one O(26), one O(27), and one O(30) atom to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 40°. In the ninth Nb site, Nb(9) is bonded to one O(18), one O(20), one O(21), one O(22), one O(23), and one O(25) atom to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 40°. In the tenth Nb site, Nb(10) is bonded to one O(24), one O(26), one O(27), one O(28), one O(29), and one O(30) atom to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles range from 38-41°. There are thirty inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(3), one Nb(2), and one Nb(3) atom. In the second O site, O(2) is bonded to one Li(1), one Li(10), one Nb(1), and one Nb(3) atom to form a mixture of distorted corner and edge-sharing OLi2Nb2 trigonal pyramids. In the third O site, O(3) is bonded in a 4-coordinate 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 4-coordinate 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 to one Li(2), one Li(3), one Nb(2), and one Nb(3) atom to form a mixture of distorted corner and edge-sharing OLi2Nb2 trigonal pyramids. In the sixth O site, O(6) is bonded in a distorted see-saw-like geometry to one Li(2), one Li(5), one Nb(4), and one Nb(5) atom. In the seventh O site, O(7) is bonded in a 5-coordinate geometry to one Li(1), one Li(10), one Li(3), one Nb(1), and one Nb(3) atom. In the eighth O site, O(8) is bonded to one Li(2), one Li(3), one Nb(2), and one Nb(5) atom to form a mixture of corner and edge-sharing OLi2Nb2 trigonal pyramids. In the ninth O site, O(9) is bonded in a distorted see-saw-like geometry to one Li(2), one Li(5), one Nb(2), and one Nb(5) atom. In the tenth O site, O(10) is bonded in a distorted see-saw-like geometry to one Li(2), one Li(5), one Nb(4), and one Nb(5) atom. In the eleventh O site, O(11) is bonded in a distorted see-saw-like geometry to one Li(4), one Li(5), one Nb(4), and one Nb(5) atom. In the twelfth O site, O(12) is bonded in a distorted see-saw-like geometry to one Li(4), one Li(7), one Nb(6), and one Nb(7) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal planar geometry to one Li(2), one Nb(2), and one Nb(5) atom. In the fourteenth O site, O(14) is bonded in a distorted see-saw-like geometry to one Li(4), one Li(5), one Nb(4), and one Nb(7) atom. In the fifteenth O site, O(15) is bonded in a distorted see-saw-like geometry to one Li(4), one Li(7), one Nb(4), and one Nb(7) atom. In the sixteenth O site, O(16) is bonded in a distorted see-saw-like geometry to one Li(4), one Li(7), one Nb(6), and one Nb(7) atom. In the seventeenth O site, O(17) is bonded in a distorted see-saw-like geometry to one Li(6), one Li(7), one Nb(6), and one Nb(7) atom. In the eighteenth O site, O(18) is bonded in a distorted see-saw-like geometry to one Li(6), one Li(9), one Nb(8), and one Nb(9) atom. In the nineteenth O site, O(19) is bonded in a distorted see-saw-like geometry to one Li(4), one Li(5), one Nb(4), and one Nb(7) atom. In the twentieth O site, O(20) is bonded in a distorted see-saw-like geometry to one Li(6), one Li(7), one Nb(6), and one Nb(9) atom. In the twenty-first O site, O(21) is bonded in a distorted see-saw-like geometry to one Li(6), one Li(9), one Nb(6), and one Nb(9) atom. In the twenty-second O site, O(22) is bonded in a distorted see-saw-like geometry to one Li(6), one Li(9), one Nb(8), and one Nb(9) atom. In the twenty-third O site, O(23) is bonded in a distorted see-saw-like geometry to one Li(8), one Li(9), one Nb(8), and one Nb(9) atom. In the twenty-fourth O site, O(24) is bonded in a 5-coordinate geometry to one Li(1), one Li(10), one Li(8), one Nb(1), and one Nb(10) atom. In the twenty-fifth O site, O(25) is bonded in a distorted see-saw-like geometry to one Li(6), one Li(7), one Nb(6), and one Nb(9) atom. In the twenty-sixth O site, O(26) is bonded in a distorted see-saw-like geometry to one Li(8), one Li(9), one Nb(10), and one Nb(8) atom. In the twenty-seventh O site, O(27) is bonded in a distorted see-saw-like geometry to one Li(10), one Li(8), one Nb(10), and one Nb(8) atom. In the twenty-eighth O site, O(28) is bonded in a distorted see-saw-like geometry to one Li(10), one Li(8), one Nb(1), and one Nb(10) atom. In the twenty-ninth O site, O(29) is bonded to one Li(1), one Li(10), one Nb(1), and one Nb(10) atom to form a mixture of corner and edge-sharing OLi2Nb2 trigonal pyramids. In the thirtieth O site, O(30) is bonded in a distorted see-saw-like geometry to one Li(8), one Li(9), one Nb(10), and one Nb(8) atom.
LiNbO3 is Ilmenite-like structured and crystallizes in the triclinic P1 space group. There are ten inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to one O(2), one O(24), one O(29), one O(3), one O(4), and one O(7) atom. The Li(1)-O(2) bond length is 2.49 Å. The Li(1)-O(24) bond length is 2.58 Å. The Li(1)-O(29) bond length is 2.04 Å. The Li(1)-O(3) bond length is 2.51 Å. The Li(1)-O(4) bond length is 2.01 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(13), one O(5), one O(6), one O(8), and one O(9) atom. The Li(2)-O(10) bond length is 2.07 Å. The Li(2)-O(13) bond length is 2.05 Å. The Li(2)-O(5) bond length is 2.06 Å. The Li(2)-O(6) bond length is 2.35 Å. The Li(2)-O(8) bond length is 2.34 Å. The Li(2)-O(9) bond length is 2.36 Å. In the third Li site, Li(3) is bonded in a 6-coordinate geometry to one O(1), one O(3), one O(4), one O(5), one O(7), and one O(8) atom. The Li(3)-O(1) bond length is 2.01 Å. The Li(3)-O(3) bond length is 2.02 Å. The Li(3)-O(4) bond length is 2.49 Å. The Li(3)-O(5) bond length is 2.47 Å. The Li(3)-O(7) bond length is 2.56 Å. The Li(3)-O(8) bond length is 2.02 Å. In the fourth Li site, Li(4) is bonded in a 6-coordinate geometry to one O(11), one O(12), one O(14), one O(15), one O(16), and one O(19) atom. The Li(4)-O(11) bond length is 2.08 Å. The Li(4)-O(12) bond length is 2.37 Å. The Li(4)-O(14) bond length is 2.35 Å. The Li(4)-O(15) bond length is 2.35 Å. The Li(4)-O(16) bond length is 2.08 Å. The Li(4)-O(19) bond length is 2.07 Å. In the fifth Li site, Li(5) is bonded in a 6-coordinate geometry to one O(10), one O(11), one O(14), one O(19), one O(6), and one O(9) atom. The Li(5)-O(10) bond length is 2.35 Å. The Li(5)-O(11) bond length is 2.34 Å. The Li(5)-O(14) bond length is 2.09 Å. The Li(5)-O(19) bond length is 2.36 Å. The Li(5)-O(6) bond length is 2.08 Å. The Li(5)-O(9) bond length is 2.07 Å. In the sixth Li site, Li(6) is bonded in a 6-coordinate geometry to one O(17), one O(18), one O(20), one O(21), one O(22), and one O(25) atom. The Li(6)-O(17) bond length is 2.07 Å. The Li(6)-O(18) bond length is 2.36 Å. The Li(6)-O(20) bond length is 2.35 Å. The Li(6)-O(21) bond length is 2.35 Å. The Li(6)-O(22) bond length is 2.08 Å. The Li(6)-O(25) bond length is 2.07 Å. In the seventh Li site, Li(7) is bonded in a 6-coordinate geometry to one O(12), one O(15), one O(16), one O(17), one O(20), and one O(25) atom. The Li(7)-O(12) bond length is 2.07 Å. The Li(7)-O(15) bond length is 2.07 Å. The Li(7)-O(16) bond length is 2.36 Å. The Li(7)-O(17) bond length is 2.35 Å. The Li(7)-O(20) bond length is 2.08 Å. The Li(7)-O(25) bond length is 2.36 Å. In the eighth Li site, Li(8) is bonded in a 6-coordinate geometry to one O(23), one O(24), one O(26), one O(27), one O(28), and one O(30) atom. The Li(8)-O(23) bond length is 2.08 Å. The Li(8)-O(24) bond length is 2.40 Å. The Li(8)-O(26) bond length is 2.34 Å. The Li(8)-O(27) bond length is 2.35 Å. The Li(8)-O(28) bond length is 2.06 Å. The Li(8)-O(30) bond length is 2.07 Å. In the ninth Li site, Li(9) is bonded in a 6-coordinate geometry to one O(18), one O(21), one O(22), one O(23), one O(26), and one O(30) atom. The Li(9)-O(18) bond length is 2.07 Å. The Li(9)-O(21) bond length is 2.07 Å. The Li(9)-O(22) bond length is 2.35 Å. The Li(9)-O(23) bond length is 2.35 Å. The Li(9)-O(26) bond length is 2.08 Å. The Li(9)-O(30) bond length is 2.36 Å. In the tenth Li site, Li(10) is bonded in a 6-coordinate geometry to one O(2), one O(24), one O(27), one O(28), one O(29), and one O(7) atom. The Li(10)-O(2) bond length is 2.04 Å. The Li(10)-O(24) bond length is 2.07 Å. The Li(10)-O(27) bond length is 2.09 Å. The Li(10)-O(28) bond length is 2.38 Å. The Li(10)-O(29) bond length is 2.35 Å. The Li(10)-O(7) bond length is 2.39 Å. There are ten inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(2), one O(24), one O(28), one O(29), one O(3), and one O(7) atom to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles range from 36-41°. The Nb(1)-O(2) bond length is 1.92 Å. The Nb(1)-O(24) bond length is 1.94 Å. The Nb(1)-O(28) bond length is 2.14 Å. The Nb(1)-O(29) bond length is 2.16 Å. The Nb(1)-O(3) bond length is 1.93 Å. The Nb(1)-O(7) bond length is 2.10 Å. In the second Nb site, Nb(2) is bonded to one O(1), one O(13), one O(4), one O(5), one O(8), and one O(9) atom to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles range from 34-39°. The Nb(2)-O(1) bond length is 1.95 Å. The Nb(2)-O(13) bond length is 2.10 Å. The Nb(2)-O(4) bond length is 2.14 Å. The Nb(2)-O(5) bond length is 2.13 Å. The Nb(2)-O(8) bond length is 1.92 Å. The Nb(2)-O(9) bond length is 1.92 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 corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles range from 34-40°. The Nb(3)-O(1) bond length is 2.05 Å. The Nb(3)-O(2) bond length is 2.13 Å. The Nb(3)-O(3) bond length is 2.12 Å. The Nb(3)-O(4) bond length is 1.93 Å. The Nb(3)-O(5) bond length is 1.92 Å. The Nb(3)-O(7) bond length is 2.00 Å. In the fourth Nb site, Nb(4) is bonded to one O(10), one O(11), one O(14), one O(15), one O(19), and one O(6) atom to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles range from 39-40°. The Nb(4)-O(10) bond length is 2.17 Å. The Nb(4)-O(11) bond length is 2.17 Å. The Nb(4)-O(14) bond length is 1.91 Å. The Nb(4)-O(15) bond length is 1.91 Å. The Nb(4)-O(19) bond length is 2.17 Å. The Nb(4)-O(6) bond length is 1.90 Å. In the fifth Nb site, Nb(5) is bonded to one O(10), one O(11), one O(13), one O(6), one O(8), and one O(9) atom to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles range from 39-40°. The Nb(5)-O(10) bond length is 1.91 Å. The Nb(5)-O(11) bond length is 1.91 Å. The Nb(5)-O(13) bond length is 1.90 Å. The Nb(5)-O(6) bond length is 2.17 Å. The Nb(5)-O(8) bond length is 2.16 Å. The Nb(5)-O(9) bond length is 2.16 Å. In the sixth Nb site, Nb(6) is bonded to one O(12), one O(16), one O(17), one O(20), one O(21), and one O(25) atom to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 40°. The Nb(6)-O(12) bond length is 1.90 Å. The Nb(6)-O(16) bond length is 2.17 Å. The Nb(6)-O(17) bond length is 2.17 Å. The Nb(6)-O(20) bond length is 1.91 Å. The Nb(6)-O(21) bond length is 1.91 Å. The Nb(6)-O(25) bond length is 2.17 Å. In the seventh Nb site, Nb(7) is bonded to one O(12), one O(14), one O(15), one O(16), one O(17), and one O(19) atom to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles range from 39-40°. The Nb(7)-O(12) bond length is 2.17 Å. The Nb(7)-O(14) bond length is 2.17 Å. The Nb(7)-O(15) bond length is 2.17 Å. The Nb(7)-O(16) bond length is 1.91 Å. The Nb(7)-O(17) bond length is 1.91 Å. The Nb(7)-O(19) bond length is 1.90 Å. In the eighth Nb site, Nb(8) is bonded to one O(18), one O(22), one O(23), one O(26), one O(27), and one O(30) atom to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 40°. The Nb(8)-O(18) bond length is 1.91 Å. The Nb(8)-O(22) bond length is 2.16 Å. The Nb(8)-O(23) bond length is 2.16 Å. The Nb(8)-O(26) bond length is 1.91 Å. The Nb(8)-O(27) bond length is 1.90 Å. The Nb(8)-O(30) bond length is 2.17 Å. In the ninth Nb site, Nb(9) is bonded to one O(18), one O(20), one O(21), one O(22), one O(23), and one O(25) atom to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 40°. The Nb(9)-O(18) bond length is 2.17 Å. The Nb(9)-O(20) bond length is 2.17 Å. The Nb(9)-O(21) bond length is 2.17 Å. The Nb(9)-O(22) bond length is 1.91 Å. The Nb(9)-O(23) bond length is 1.91 Å. The Nb(9)-O(25) bond length is 1.90 Å. In the tenth Nb site, Nb(10) is bonded to one O(24), one O(26), one O(27), one O(28), one O(29), and one O(30) atom to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles range from 38-41°. The Nb(10)-O(24) bond length is 2.18 Å. The Nb(10)-O(26) bond length is 2.15 Å. The Nb(10)-O(27) bond length is 2.16 Å. The Nb(10)-O(28) bond length is 1.91 Å. The Nb(10)-O(29) bond length is 1.91 Å. The Nb(10)-O(30) bond length is 1.91 Å. There are thirty inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(3), one Nb(2), and one Nb(3) atom. In the second O site, O(2) is bonded to one Li(1), one Li(10), one Nb(1), and one Nb(3) atom to form a mixture of distorted corner and edge-sharing OLi2Nb2 trigonal pyramids. In the third O site, O(3) is bonded in a 4-coordinate 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 4-coordinate 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 to one Li(2), one Li(3), one Nb(2), and one Nb(3) atom to form a mixture of distorted corner and edge-sharing OLi2Nb2 trigonal pyramids. In the sixth O site, O(6) is bonded in a distorted see-saw-like geometry to one Li(2), one Li(5), one Nb(4), and one Nb(5) atom. In the seventh O site, O(7) is bonded in a 5-coordinate geometry to one Li(1), one Li(10), one Li(3), one Nb(1), and one Nb(3) atom. In the eighth O site, O(8) is bonded to one Li(2), one Li(3), one Nb(2), and one Nb(5) atom to form a mixture of corner and edge-sharing OLi2Nb2 trigonal pyramids. In the ninth O site, O(9) is bonded in a distorted see-saw-like geometry to one Li(2), one Li(5), one Nb(2), and one Nb(5) atom. In the tenth O site, O(10) is bonded in a distorted see-saw-like geometry to one Li(2), one Li(5), one Nb(4), and one Nb(5) atom. In the eleventh O site, O(11) is bonded in a distorted see-saw-like geometry to one Li(4), one Li(5), one Nb(4), and one Nb(5) atom. In the twelfth O site, O(12) is bonded in a distorted see-saw-like geometry to one Li(4), one Li(7), one Nb(6), and one Nb(7) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal planar geometry to one Li(2), one Nb(2), and one Nb(5) atom. In the fourteenth O site, O(14) is bonded in a distorted see-saw-like geometry to one Li(4), one Li(5), one Nb(4), and one Nb(7) atom. In the fifteenth O site, O(15) is bonded in a distorted see-saw-like geometry to one Li(4), one Li(7), one Nb(4), and one Nb(7) atom. In the sixteenth O site, O(16) is bonded in a distorted see-saw-like geometry to one Li(4), one Li(7), one Nb(6), and one Nb(7) atom. In the seventeenth O site, O(17) is bonded in a distorted see-saw-like geometry to one Li(6), one Li(7), one Nb(6), and one Nb(7) atom. In the eighteenth O site, O(18) is bonded in a distorted see-saw-like geometry to one Li(6), one Li(9), one Nb(8), and one Nb(9) atom. In the nineteenth O site, O(19) is bonded in a distorted see-saw-like geometry to one Li(4), one Li(5), one Nb(4), and one Nb(7) atom. In the twentieth O site, O(20) is bonded in a distorted see-saw-like geometry to one Li(6), one Li(7), one Nb(6), and one Nb(9) atom. In the twenty-first O site, O(21) is bonded in a distorted see-saw-like geometry to one Li(6), one Li(9), one Nb(6), and one Nb(9) atom. In the twenty-second O site, O(22) is bonded in a distorted see-saw-like geometry to one Li(6), one Li(9), one Nb(8), and one Nb(9) atom. In the twenty-third O site, O(23) is bonded in a distorted see-saw-like geometry to one Li(8), one Li(9), one Nb(8), and one Nb(9) atom. In the twenty-fourth O site, O(24) is bonded in a 5-coordinate geometry to one Li(1), one Li(10), one Li(8), one Nb(1), and one Nb(10) atom. In the twenty-fifth O site, O(25) is bonded in a distorted see-saw-like geometry to one Li(6), one Li(7), one Nb(6), and one Nb(9) atom. In the twenty-sixth O site, O(26) is bonded in a distorted see-saw-like geometry to one Li(8), one Li(9), one Nb(10), and one Nb(8) atom. In the twenty-seventh O site, O(27) is bonded in a distorted see-saw-like geometry to one Li(10), one Li(8), one Nb(10), and one Nb(8) atom. In the twenty-eighth O site, O(28) is bonded in a distorted see-saw-like geometry to one Li(10), one Li(8), one Nb(1), and one Nb(10) atom. In the twenty-ninth O site, O(29) is bonded to one Li(1), one Li(10), one Nb(1), and one Nb(10) atom to form a mixture of corner and edge-sharing OLi2Nb2 trigonal pyramids. In the thirtieth O site, O(30) is bonded in a distorted see-saw-like geometry to one Li(8), one Li(9), one Nb(10), and one Nb(8) atom.