Li2Ta2(OF2)3 crystallizes in the trigonal P3_121 space group. Li(1) is bonded in a 5-coordinate geometry to one F(2), two equivalent F(1), and two equivalent F(3) atoms. Ta(1) is bonded to one O(1), two equivalent O(2), one F(1), one F(2), and one F(3) atom to form corner-sharing TaO3F3 octahedra. The corner-sharing octahedral tilt angles range from 14-15°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to two equivalent Ta(1) atoms. In the second O site, O(2) is bonded in a linear geometry to two equivalent Ta(1) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a T-shaped geometry to two equivalent Li(1) and one Ta(1) atom. In the second F site, F(2) is bonded in a linear geometry to one Li(1) and one Ta(1) atom. In the third F site, F(3) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Li(1) and one Ta(1) atom.
Li2Ta2(OF2)3 crystallizes in the trigonal P3_121 space group. Li(1) is bonded in a 5-coordinate geometry to one F(2), two equivalent F(1), and two equivalent F(3) atoms. The Li(1)-F(2) bond length is 1.89 Å. There is one shorter (1.95 Å) and one longer (2.27 Å) Li(1)-F(1) bond length. There is one shorter (1.94 Å) and one longer (2.04 Å) Li(1)-F(3) bond length. Ta(1) is bonded to one O(1), two equivalent O(2), one F(1), one F(2), and one F(3) atom to form corner-sharing TaO3F3 octahedra. The corner-sharing octahedral tilt angles range from 14-15°. The Ta(1)-O(1) bond length is 1.91 Å. There is one shorter (1.90 Å) and one longer (1.94 Å) Ta(1)-O(2) bond length. The Ta(1)-F(1) bond length is 2.02 Å. The Ta(1)-F(2) bond length is 1.98 Å. The Ta(1)-F(3) bond length is 2.04 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to two equivalent Ta(1) atoms. In the second O site, O(2) is bonded in a linear geometry to two equivalent Ta(1) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a T-shaped geometry to two equivalent Li(1) and one Ta(1) atom. In the second F site, F(2) is bonded in a linear geometry to one Li(1) and one Ta(1) atom. In the third F site, F(3) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Li(1) and one Ta(1) atom.