LiBC2(O2F)2 crystallizes in the orthorhombic Cmcm space group. Li(1) is bonded to four equivalent O(1) and two equivalent F(1) atoms to form LiO4F2 octahedra that share corners with two equivalent B(1)O2F2 tetrahedra and edges with two equivalent Li(1)O4F2 octahedra. B(1) is bonded to two equivalent O(2) and two equivalent F(1) atoms to form BO2F2 tetrahedra that share corners with two equivalent Li(1)O4F2 octahedra. The corner-sharing octahedral tilt angles are 34°. C(1) is bonded in a distorted bent 120 degrees geometry to one O(1) and one O(2) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to two equivalent Li(1) and one C(1) atom. In the second O site, O(2) is bonded in a water-like geometry to one B(1) and one C(1) atom. F(1) is bonded in a bent 150 degrees geometry to one Li(1) and one B(1) atom.
LiBC2(O2F)2 crystallizes in the orthorhombic Cmcm space group. Li(1) is bonded to four equivalent O(1) and two equivalent F(1) atoms to form LiO4F2 octahedra that share corners with two equivalent B(1)O2F2 tetrahedra and edges with two equivalent Li(1)O4F2 octahedra. There are two shorter (2.07 Å) and two longer (2.27 Å) Li(1)-O(1) bond lengths. Both Li(1)-F(1) bond lengths are 2.11 Å. B(1) is bonded to two equivalent O(2) and two equivalent F(1) atoms to form BO2F2 tetrahedra that share corners with two equivalent Li(1)O4F2 octahedra. The corner-sharing octahedral tilt angles are 34°. Both B(1)-O(2) bond lengths are 1.53 Å. Both B(1)-F(1) bond lengths are 1.39 Å. C(1) is bonded in a distorted bent 120 degrees geometry to one O(1) and one O(2) atom. The C(1)-O(1) bond length is 1.23 Å. The C(1)-O(2) bond length is 1.31 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to two equivalent Li(1) and one C(1) atom. In the second O site, O(2) is bonded in a water-like geometry to one B(1) and one C(1) atom. F(1) is bonded in a bent 150 degrees geometry to one Li(1) and one B(1) atom.