LiCrCO4 crystallizes in the orthorhombic Pnma space group. Li(1) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with three equivalent Cr(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, and edges with two equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 60-62°. Cr(1) is bonded to one O(3), two equivalent O(1), and three equivalent O(2) atoms to form CrO6 octahedra that share corners with three equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 60-62°. C(1) is bonded in a trigonal planar geometry to one O(1), one O(3), and one O(4) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), two equivalent Cr(1), and one C(1) atom. In the second O site, O(2) is bonded to one Li(1) and three equivalent Cr(1) atoms to form OLiCr3 tetrahedra that share corners with two equivalent O(2)LiCr3 tetrahedra, corners with five equivalent O(3)Li2CrC tetrahedra, and edges with two equivalent O(2)LiCr3 tetrahedra. In the third O site, O(3) is bonded to two equivalent Li(1), one Cr(1), and one C(1) atom to form distorted OLi2CrC tetrahedra that share corners with two equivalent O(3)Li2CrC tetrahedra and corners with five equivalent O(2)LiCr3 tetrahedra. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to two equivalent Li(1) and one C(1) atom.
LiCrCO4 crystallizes in the orthorhombic Pnma space group. Li(1) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with three equivalent Cr(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, and edges with two equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 60-62°. The Li(1)-O(1) bond length is 2.34 Å. The Li(1)-O(2) bond length is 2.00 Å. Both Li(1)-O(3) bond lengths are 2.27 Å. Both Li(1)-O(4) bond lengths are 2.05 Å. Cr(1) is bonded to one O(3), two equivalent O(1), and three equivalent O(2) atoms to form CrO6 octahedra that share corners with three equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 60-62°. The Cr(1)-O(3) bond length is 2.09 Å. Both Cr(1)-O(1) bond lengths are 2.12 Å. There is one shorter (1.97 Å) and two longer (1.98 Å) Cr(1)-O(2) bond lengths. C(1) is bonded in a trigonal planar geometry to one O(1), one O(3), and one O(4) atom. The C(1)-O(1) bond length is 1.35 Å. The C(1)-O(3) bond length is 1.31 Å. The C(1)-O(4) bond length is 1.25 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), two equivalent Cr(1), and one C(1) atom. In the second O site, O(2) is bonded to one Li(1) and three equivalent Cr(1) atoms to form OLiCr3 tetrahedra that share corners with two equivalent O(2)LiCr3 tetrahedra, corners with five equivalent O(3)Li2CrC tetrahedra, and edges with two equivalent O(2)LiCr3 tetrahedra. In the third O site, O(3) is bonded to two equivalent Li(1), one Cr(1), and one C(1) atom to form distorted OLi2CrC tetrahedra that share corners with two equivalent O(3)Li2CrC tetrahedra and corners with five equivalent O(2)LiCr3 tetrahedra. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to two equivalent Li(1) and one C(1) atom.