Li3V2F12 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a linear geometry to two equivalent F(3) atoms. In the second Li site, Li(2) is bonded in a trigonal non-coplanar geometry to one F(4), one F(5), and one F(6) atom. V(1) is bonded in an octahedral geometry to one F(1), one F(2), one F(3), one F(4), one F(5), and one F(6) atom. There are six inequivalent F sites. In the first F site, F(1) is bonded in a single-bond geometry to one V(1) atom. In the second F site, F(2) is bonded in a single-bond geometry to one V(1) atom. In the third F site, F(3) is bonded in a linear geometry to one Li(1) and one V(1) atom. In the fourth F site, F(4) is bonded in a bent 150 degrees geometry to one Li(2) and one V(1) atom. In the fifth F site, F(5) is bonded in a bent 150 degrees geometry to one Li(2) and one V(1) atom. In the sixth F site, F(6) is bonded in a bent 150 degrees geometry to one Li(2) and one V(1) atom.
Li3V2F12 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a linear geometry to two equivalent F(3) atoms. Both Li(1)-F(3) bond lengths are 1.75 Å. In the second Li site, Li(2) is bonded in a trigonal non-coplanar geometry to one F(4), one F(5), and one F(6) atom. The Li(2)-F(4) bond length is 1.89 Å. The Li(2)-F(5) bond length is 1.84 Å. The Li(2)-F(6) bond length is 1.85 Å. V(1) is bonded in an octahedral geometry to one F(1), one F(2), one F(3), one F(4), one F(5), and one F(6) atom. The V(1)-F(1) bond length is 1.77 Å. The V(1)-F(2) bond length is 1.83 Å. The V(1)-F(3) bond length is 1.90 Å. The V(1)-F(4) bond length is 1.87 Å. The V(1)-F(5) bond length is 1.88 Å. The V(1)-F(6) bond length is 1.86 Å. There are six inequivalent F sites. In the first F site, F(1) is bonded in a single-bond geometry to one V(1) atom. In the second F site, F(2) is bonded in a single-bond geometry to one V(1) atom. In the third F site, F(3) is bonded in a linear geometry to one Li(1) and one V(1) atom. In the fourth F site, F(4) is bonded in a bent 150 degrees geometry to one Li(2) and one V(1) atom. In the fifth F site, F(5) is bonded in a bent 150 degrees geometry to one Li(2) and one V(1) atom. In the sixth F site, F(6) is bonded in a bent 150 degrees geometry to one Li(2) and one V(1) atom.