LiCrCO3F2 crystallizes in the orthorhombic Pnma space group. Li(1) is bonded in a 5-coordinate geometry to one O(1) and four equivalent F(1) atoms. Cr(1) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent F(1) atoms to form distorted corner-sharing CrO4F2 octahedra. The corner-sharing octahedral tilt angles are 48°. C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(1), one Cr(1), and one C(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Cr(1) and one C(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to two equivalent Cr(1) and one C(1) atom. F(1) is bonded in a 3-coordinate geometry to two equivalent Li(1) and one Cr(1) atom.
LiCrCO3F2 crystallizes in the orthorhombic Pnma space group. Li(1) is bonded in a 5-coordinate geometry to one O(1) and four equivalent F(1) atoms. The Li(1)-O(1) bond length is 2.17 Å. There are two shorter (2.05 Å) and two longer (2.20 Å) Li(1)-F(1) bond lengths. Cr(1) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent F(1) atoms to form distorted corner-sharing CrO4F2 octahedra. The corner-sharing octahedral tilt angles are 48°. The Cr(1)-O(1) bond length is 2.15 Å. The Cr(1)-O(2) bond length is 2.06 Å. There is one shorter (1.98 Å) and one longer (2.00 Å) Cr(1)-O(3) bond length. Both Cr(1)-F(1) bond lengths are 1.95 Å. C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. The C(1)-O(1) bond length is 1.29 Å. The C(1)-O(2) bond length is 1.26 Å. The C(1)-O(3) bond length is 1.33 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(1), one Cr(1), and one C(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Cr(1) and one C(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to two equivalent Cr(1) and one C(1) atom. F(1) is bonded in a 3-coordinate geometry to two equivalent Li(1) and one Cr(1) atom.