LiNbO3 crystallizes in the orthorhombic Pbcm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent O(1) and two equivalent O(3) atoms. In the second Li site, Li(2) is bonded in a trigonal planar geometry to one O(4) and two equivalent O(2) atoms. Nb(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles range from 33-44°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(1) and two equivalent Nb(1) atoms. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(2) and two equivalent Nb(1) atoms. In the third O site, O(3) is bonded to two equivalent Li(1) and two equivalent Nb(1) atoms to form distorted corner-sharing OLi2Nb2 tetrahedra. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(2) and two equivalent Nb(1) atoms.
LiNbO3 crystallizes in the orthorhombic Pbcm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent O(1) and two equivalent O(3) atoms. Both Li(1)-O(1) bond lengths are 2.19 Å. There is one shorter (2.11 Å) and one longer (2.36 Å) Li(1)-O(3) bond length. In the second Li site, Li(2) is bonded in a trigonal planar geometry to one O(4) and two equivalent O(2) atoms. The Li(2)-O(4) bond length is 1.99 Å. Both Li(2)-O(2) bond lengths are 2.00 Å. Nb(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles range from 33-44°. The Nb(1)-O(3) bond length is 2.02 Å. The Nb(1)-O(4) bond length is 2.01 Å. There is one shorter (1.90 Å) and one longer (2.17 Å) Nb(1)-O(1) bond length. There is one shorter (1.90 Å) and one longer (2.18 Å) Nb(1)-O(2) bond length. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(1) and two equivalent Nb(1) atoms. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(2) and two equivalent Nb(1) atoms. In the third O site, O(3) is bonded to two equivalent Li(1) and two equivalent Nb(1) atoms to form distorted corner-sharing OLi2Nb2 tetrahedra. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(2) and two equivalent Nb(1) atoms.