Li3TaF6 crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a linear geometry to two equivalent F(2) atoms. In the second Li site, Li(2) is bonded in a linear geometry to two equivalent F(3) atoms. In the third Li site, Li(3) is bonded in a square co-planar geometry to two equivalent F(1) and two equivalent F(3) atoms. Ta(1) is bonded in a distorted octahedral geometry to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in an L-shaped geometry to one Li(3) and one Ta(1) atom. In the second F site, F(2) is bonded in a bent 150 degrees 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 one Li(2), one Li(3), and one Ta(1) atom.
Li3TaF6 crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a linear geometry to two equivalent F(2) atoms. Both Li(1)-F(2) bond lengths are 1.77 Å. In the second Li site, Li(2) is bonded in a linear geometry to two equivalent F(3) atoms. Both Li(2)-F(3) bond lengths are 1.84 Å. In the third Li site, Li(3) is bonded in a square co-planar geometry to two equivalent F(1) and two equivalent F(3) atoms. Both Li(3)-F(1) bond lengths are 2.05 Å. Both Li(3)-F(3) bond lengths are 1.92 Å. Ta(1) is bonded in a distorted octahedral geometry to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms. Both Ta(1)-F(1) bond lengths are 1.99 Å. Both Ta(1)-F(2) bond lengths are 2.08 Å. Both Ta(1)-F(3) bond lengths are 2.15 Å. There are three inequivalent F sites. In the first F site, F(1) is bonded in an L-shaped geometry to one Li(3) and one Ta(1) atom. In the second F site, F(2) is bonded in a bent 150 degrees 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 one Li(2), one Li(3), and one Ta(1) atom.