LiV2F7 crystallizes in the orthorhombic Imma space group. Li(1) is bonded in a linear geometry to two equivalent F(1) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent F(3) and four equivalent F(2) atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedral tilt angles range from 39-41°. In the second V site, V(2) is bonded to two equivalent F(1) and four equivalent F(2) atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedral tilt angles are 41°. There are three inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to one Li(1) and one V(2) atom. In the second F site, F(2) is bonded in a distorted bent 150 degrees geometry to one V(1) and one V(2) atom. In the third F site, F(3) is bonded in a bent 150 degrees geometry to two equivalent V(1) atoms.
LiV2F7 crystallizes in the orthorhombic Imma space group. Li(1) is bonded in a linear geometry to two equivalent F(1) atoms. Both Li(1)-F(1) bond lengths are 1.82 Å. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent F(3) and four equivalent F(2) atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedral tilt angles range from 39-41°. Both V(1)-F(3) bond lengths are 2.00 Å. All V(1)-F(2) bond lengths are 1.96 Å. In the second V site, V(2) is bonded to two equivalent F(1) and four equivalent F(2) atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedral tilt angles are 41°. Both V(2)-F(1) bond lengths are 1.90 Å. All V(2)-F(2) bond lengths are 2.03 Å. There are three inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to one Li(1) and one V(2) atom. In the second F site, F(2) is bonded in a distorted bent 150 degrees geometry to one V(1) and one V(2) atom. In the third F site, F(3) is bonded in a bent 150 degrees geometry to two equivalent V(1) atoms.