LiTaWO6 crystallizes in the tetragonal P4_122 space group. Li(1) is bonded in an L-shaped geometry to two equivalent O(3) atoms. Ta(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form TaO6 octahedra that share corners with two equivalent Ta(1)O6 octahedra and corners with four equivalent W(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-42°. W(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form WO6 octahedra that share corners with two equivalent W(1)O6 octahedra and corners with four equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 35-42°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to two equivalent Ta(1) atoms. In the second O site, O(2) is bonded in a bent 150 degrees geometry to two equivalent W(1) atoms. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Ta(1), and one W(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Ta(1) and one W(1) atom.
LiTaWO6 crystallizes in the tetragonal P4_122 space group. Li(1) is bonded in an L-shaped geometry to two equivalent O(3) atoms. Both Li(1)-O(3) bond lengths are 1.96 Å. Ta(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form TaO6 octahedra that share corners with two equivalent Ta(1)O6 octahedra and corners with four equivalent W(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-42°. Both Ta(1)-O(1) bond lengths are 1.93 Å. Both Ta(1)-O(3) bond lengths are 2.04 Å. Both Ta(1)-O(4) bond lengths are 2.00 Å. W(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form WO6 octahedra that share corners with two equivalent W(1)O6 octahedra and corners with four equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 35-42°. Both W(1)-O(2) bond lengths are 1.95 Å. Both W(1)-O(3) bond lengths are 1.96 Å. Both W(1)-O(4) bond lengths are 1.93 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to two equivalent Ta(1) atoms. In the second O site, O(2) is bonded in a bent 150 degrees geometry to two equivalent W(1) atoms. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Ta(1), and one W(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Ta(1) and one W(1) atom.