Li2CrO2 crystallizes in the orthorhombic Cmc2_1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a trigonal non-coplanar geometry to one O(1) and two equivalent O(2) atoms. In the second Li site, Li(2) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form distorted corner-sharing LiO4 tetrahedra. Cr(1) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(2), and two equivalent Cr(1) atoms to form OLi3Cr2 square pyramids that share corners with four equivalent O(2)Li4Cr2 octahedra, edges with three equivalent O(2)Li4Cr2 octahedra, and edges with two equivalent O(1)Li3Cr2 square pyramids. The corner-sharing octahedral tilt angles range from 2-61°. In the second O site, O(2) is bonded to two equivalent Li(1), two equivalent Li(2), and two equivalent Cr(1) atoms to form OLi4Cr2 octahedra that share corners with two equivalent O(2)Li4Cr2 octahedra, corners with four equivalent O(1)Li3Cr2 square pyramids, edges with two equivalent O(2)Li4Cr2 octahedra, and edges with three equivalent O(1)Li3Cr2 square pyramids. The corner-sharing octahedral tilt angles are 60°.
Li2CrO2 crystallizes in the orthorhombic Cmc2_1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a trigonal non-coplanar geometry to one O(1) and two equivalent O(2) atoms. The Li(1)-O(1) bond length is 1.96 Å. Both Li(1)-O(2) bond lengths are 1.95 Å. In the second Li site, Li(2) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form distorted corner-sharing LiO4 tetrahedra. Both Li(2)-O(1) bond lengths are 1.99 Å. There is one shorter (2.03 Å) and one longer (2.14 Å) Li(2)-O(2) bond length. Cr(1) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. Both Cr(1)-O(1) bond lengths are 2.04 Å. Both Cr(1)-O(2) bond lengths are 2.05 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(2), and two equivalent Cr(1) atoms to form OLi3Cr2 square pyramids that share corners with four equivalent O(2)Li4Cr2 octahedra, edges with three equivalent O(2)Li4Cr2 octahedra, and edges with two equivalent O(1)Li3Cr2 square pyramids. The corner-sharing octahedral tilt angles range from 2-61°. In the second O site, O(2) is bonded to two equivalent Li(1), two equivalent Li(2), and two equivalent Cr(1) atoms to form OLi4Cr2 octahedra that share corners with two equivalent O(2)Li4Cr2 octahedra, corners with four equivalent O(1)Li3Cr2 square pyramids, edges with two equivalent O(2)Li4Cr2 octahedra, and edges with three equivalent O(1)Li3Cr2 square pyramids. The corner-sharing octahedral tilt angles are 60°.