LiTaO3 crystallizes in the orthorhombic Pnma space group. Li(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, corners with four equivalent Ta(1)O4 tetrahedra, and edges with two equivalent Ta(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-48°. Ta(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form TaO4 tetrahedra that share corners with four equivalent Li(1)O6 octahedra, corners with two equivalent Ta(1)O4 tetrahedra, and edges with two equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-78°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted see-saw-like geometry to two equivalent Li(1) and two equivalent Ta(1) atoms. In the second O site, O(2) is bonded in a 3-coordinate geometry to two equivalent Li(1) and one Ta(1) atom.
LiTaO3 crystallizes in the orthorhombic Pnma space group. Li(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, corners with four equivalent Ta(1)O4 tetrahedra, and edges with two equivalent Ta(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-48°. Both Li(1)-O(1) bond lengths are 2.34 Å. There are two shorter (2.07 Å) and two longer (2.33 Å) Li(1)-O(2) bond lengths. Ta(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form TaO4 tetrahedra that share corners with four equivalent Li(1)O6 octahedra, corners with two equivalent Ta(1)O4 tetrahedra, and edges with two equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-78°. There is one shorter (1.94 Å) and one longer (1.96 Å) Ta(1)-O(1) bond length. Both Ta(1)-O(2) bond lengths are 1.81 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted see-saw-like geometry to two equivalent Li(1) and two equivalent Ta(1) atoms. In the second O site, O(2) is bonded in a 3-coordinate geometry to two equivalent Li(1) and one Ta(1) atom.