LiCa2Ta3O10 crystallizes in the tetragonal I-4m2 space group. Li(1) is bonded to four equivalent O(4) atoms to form distorted corner-sharing LiO4 trigonal pyramids. Ca(1) is bonded in a 12-coordinate geometry to two equivalent O(3), two equivalent O(5), four equivalent O(1), and four equivalent O(2) atoms. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra are not tilted. In the second Ta site, Ta(2) is bonded in a 6-coordinate geometry to one O(1), one O(4), two equivalent O(3), and two equivalent O(5) atoms. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to four equivalent Ca(1), one Ta(1), and one Ta(2) atom. In the second O site, O(2) is bonded in a linear geometry to four equivalent Ca(1) and two equivalent Ta(1) atoms. In the third O site, O(3) is bonded to two equivalent Ca(1) and two equivalent Ta(2) atoms to form distorted corner-sharing OCa2Ta2 trigonal pyramids. In the fourth O site, O(4) is bonded in a trigonal planar geometry to two equivalent Li(1) and one Ta(2) atom. In the fifth O site, O(5) is bonded in a distorted see-saw-like geometry to two equivalent Ca(1) and two equivalent Ta(2) atoms.
LiCa2Ta3O10 crystallizes in the tetragonal I-4m2 space group. Li(1) is bonded to four equivalent O(4) atoms to form distorted corner-sharing LiO4 trigonal pyramids. All Li(1)-O(4) bond lengths are 2.16 Å. Ca(1) is bonded in a 12-coordinate geometry to two equivalent O(3), two equivalent O(5), four equivalent O(1), and four equivalent O(2) atoms. Both Ca(1)-O(3) bond lengths are 2.50 Å. Both Ca(1)-O(5) bond lengths are 2.52 Å. All Ca(1)-O(1) bond lengths are 2.80 Å. All Ca(1)-O(2) bond lengths are 3.03 Å. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra are not tilted. Both Ta(1)-O(1) bond lengths are 1.97 Å. All Ta(1)-O(2) bond lengths are 1.97 Å. In the second Ta site, Ta(2) is bonded in a 6-coordinate geometry to one O(1), one O(4), two equivalent O(3), and two equivalent O(5) atoms. The Ta(2)-O(1) bond length is 2.31 Å. The Ta(2)-O(4) bond length is 1.80 Å. Both Ta(2)-O(3) bond lengths are 2.02 Å. Both Ta(2)-O(5) bond lengths are 2.01 Å. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to four equivalent Ca(1), one Ta(1), and one Ta(2) atom. In the second O site, O(2) is bonded in a linear geometry to four equivalent Ca(1) and two equivalent Ta(1) atoms. In the third O site, O(3) is bonded to two equivalent Ca(1) and two equivalent Ta(2) atoms to form distorted corner-sharing OCa2Ta2 trigonal pyramids. In the fourth O site, O(4) is bonded in a trigonal planar geometry to two equivalent Li(1) and one Ta(2) atom. In the fifth O site, O(5) is bonded in a distorted see-saw-like geometry to two equivalent Ca(1) and two equivalent Ta(2) atoms.