Li4CrO5 crystallizes in the triclinic P-1 space group. There are five inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(4), one O(5), and two equivalent O(3) atoms to form a mixture of edge and corner-sharing LiO6 octahedra. The corner-sharing octahedral tilt angles range from 8-15°. In the second Li site, Li(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form a mixture of edge and corner-sharing LiO6 octahedra. The corner-sharing octahedral tilt angles range from 11-13°. In the third Li site, Li(3) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms to form a mixture of edge and corner-sharing LiO6 octahedra. The corner-sharing octahedral tilt angles range from 11-14°. In the fourth Li site, Li(4) is bonded to one O(2), one O(4), two equivalent O(1), and two equivalent O(5) atoms to form a mixture of edge and corner-sharing LiO6 octahedra. The corner-sharing octahedral tilt angles range from 11-13°. In the fifth Li site, Li(5) is bonded to one O(2), one O(5), two equivalent O(3), and two equivalent O(4) atoms to form a mixture of edge and corner-sharing LiO6 octahedra. The corner-sharing octahedral tilt angles range from 8-15°. Cr(1) is bonded in a 5-coordinate geometry to one O(2), one O(3), one O(4), one O(5), and two equivalent O(1) atoms. There are five inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(3), two equivalent Li(4), and two equivalent Cr(1) atoms to form distorted OLi4Cr2 octahedra that share  a cornercorner with one O(1)Li4Cr2 octahedra,  a cornercorner with one O(2)Li5Cr octahedra,  a cornercorner with one O(4)Li5Cr octahedra,  a cornercorner with one O(5)Li5Cr octahedra, corners with two equivalent O(3)Li5Cr octahedra,  an edgeedge with one O(3)Li5Cr octahedra, edges with two equivalent O(1)Li4Cr2 octahedra, edges with two equivalent O(4)Li5Cr octahedra, edges with three equivalent O(2)Li5Cr octahedra, and edges with four equivalent O(5)Li5Cr octahedra. The corner-sharing octahedral tilt angles range from 0-20°. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Li(3), one Li(4), one Li(5), and one Cr(1) atom to form OLi5Cr octahedra that share  a cornercorner with one O(1)Li4Cr2 octahedra,  a cornercorner with one O(3)Li5Cr octahedra,  a cornercorner with one O(4)Li5Cr octahedra,  a cornercorner with one O(5)Li5Cr octahedra, corners with two equivalent O(2)Li5Cr octahedra, edges with three equivalent O(1)Li4Cr2 octahedra, edges with three equivalent O(3)Li5Cr octahedra, edges with three equivalent O(4)Li5Cr octahedra, and edges with three equivalent O(5)Li5Cr octahedra. The corner-sharing octahedral tilt angles range from 0-16°. In the third O site, O(3) is bonded to one Li(2), two equivalent Li(1), two equivalent Li(5), and one Cr(1) atom to form distorted OLi5Cr octahedra that share  a cornercorner with one O(2)Li5Cr octahedra,  a cornercorner with one O(3)Li5Cr octahedra,  a cornercorner with one O(4)Li5Cr octahedra,  a cornercorner with one O(5)Li5Cr octahedra, corners with two equivalent O(1)Li4Cr2 octahedra,  an edgeedge with one O(1)Li4Cr2 octahedra, edges with two equivalent O(3)Li5Cr octahedra, edges with two equivalent O(5)Li5Cr octahedra, edges with three equivalent O(2)Li5Cr octahedra, and edges with four equivalent O(4)Li5Cr octahedra. The corner-sharing octahedral tilt angles range from 0-20°. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Li(4), two equivalent Li(5), and one Cr(1) atom to form OLi5Cr octahedra that share  a cornercorner with one O(1)Li4Cr2 octahedra,  a cornercorner with one O(2)Li5Cr octahedra,  a cornercorner with one O(3)Li5Cr octahedra,  a cornercorner with one O(4)Li5Cr octahedra, corners with two equivalent O(5)Li5Cr octahedra,  an edgeedge with one O(4)Li5Cr octahedra, edges with two equivalent O(1)Li4Cr2 octahedra, edges with two equivalent O(5)Li5Cr octahedra, edges with three equivalent O(2)Li5Cr octahedra, and edges with four equivalent O(3)Li5Cr octahedra. The corner-sharing octahedral tilt angles range from 0-10°. In the fifth O site, O(5) is bonded to one Li(1), one Li(3), one Li(5), two equivalent Li(4), and one Cr(1) atom to form OLi5Cr octahedra that share  a cornercorner with one O(1)Li4Cr2 octahedra,  a cornercorner with one O(2)Li5Cr octahedra,  a cornercorner with one O(3)Li5Cr octahedra,  a cornercorner with one O(5)Li5Cr octahedra, corners with two equivalent O(4)Li5Cr octahedra,  an edgeedge with one O(5)Li5Cr octahedra, edges with two equivalent O(3)Li5Cr octahedra, edges with two equivalent O(4)Li5Cr octahedra, edges with three equivalent O(2)Li5Cr octahedra, and edges with four equivalent O(1)Li4Cr2 octahedra. The corner-sharing octahedral tilt angles range from 0-16°.
Li4CrO5 crystallizes in the triclinic P-1 space group. There are five inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(4), one O(5), and two equivalent O(3) atoms to form a mixture of edge and corner-sharing LiO6 octahedra. The corner-sharing octahedral tilt angles range from 8-15°. The Li(1)-O(1) bond length is 2.21 Å. The Li(1)-O(2) bond length is 2.09 Å. The Li(1)-O(4) bond length is 2.11 Å. The Li(1)-O(5) bond length is 2.12 Å. There is one shorter (2.06 Å) and one longer (2.31 Å) Li(1)-O(3) bond length. In the second Li site, Li(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form a mixture of edge and corner-sharing LiO6 octahedra. The corner-sharing octahedral tilt angles range from 11-13°. Both Li(2)-O(2) bond lengths are 2.01 Å. Both Li(2)-O(3) bond lengths are 2.00 Å. Both Li(2)-O(4) bond lengths are 2.30 Å. In the third Li site, Li(3) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms to form a mixture of edge and corner-sharing LiO6 octahedra. The corner-sharing octahedral tilt angles range from 11-14°. Both Li(3)-O(1) bond lengths are 2.00 Å. Both Li(3)-O(2) bond lengths are 2.04 Å. Both Li(3)-O(5) bond lengths are 2.20 Å. In the fourth Li site, Li(4) is bonded to one O(2), one O(4), two equivalent O(1), and two equivalent O(5) atoms to form a mixture of edge and corner-sharing LiO6 octahedra. The corner-sharing octahedral tilt angles range from 11-13°. The Li(4)-O(2) bond length is 2.08 Å. The Li(4)-O(4) bond length is 2.10 Å. There is one shorter (2.02 Å) and one longer (2.21 Å) Li(4)-O(1) bond length. There is one shorter (1.97 Å) and one longer (2.20 Å) Li(4)-O(5) bond length. In the fifth Li site, Li(5) is bonded to one O(2), one O(5), two equivalent O(3), and two equivalent O(4) atoms to form a mixture of edge and corner-sharing LiO6 octahedra. The corner-sharing octahedral tilt angles range from 8-15°. The Li(5)-O(2) bond length is 2.12 Å. The Li(5)-O(5) bond length is 1.97 Å. There is one shorter (1.96 Å) and one longer (2.31 Å) Li(5)-O(3) bond length. There is one shorter (2.06 Å) and one longer (2.08 Å) Li(5)-O(4) bond length. Cr(1) is bonded in a 5-coordinate geometry to one O(2), one O(3), one O(4), one O(5), and two equivalent O(1) atoms. The Cr(1)-O(2) bond length is 1.83 Å. The Cr(1)-O(3) bond length is 1.81 Å. The Cr(1)-O(4) bond length is 1.70 Å. The Cr(1)-O(5) bond length is 1.82 Å. There is one shorter (1.81 Å) and one longer (2.41 Å) Cr(1)-O(1) bond length. There are five inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(3), two equivalent Li(4), and two equivalent Cr(1) atoms to form distorted OLi4Cr2 octahedra that share  a cornercorner with one O(1)Li4Cr2 octahedra,  a cornercorner with one O(2)Li5Cr octahedra,  a cornercorner with one O(4)Li5Cr octahedra,  a cornercorner with one O(5)Li5Cr octahedra, corners with two equivalent O(3)Li5Cr octahedra,  an edgeedge with one O(3)Li5Cr octahedra, edges with two equivalent O(1)Li4Cr2 octahedra, edges with two equivalent O(4)Li5Cr octahedra, edges with three equivalent O(2)Li5Cr octahedra, and edges with four equivalent O(5)Li5Cr octahedra. The corner-sharing octahedral tilt angles range from 0-20°. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Li(3), one Li(4), one Li(5), and one Cr(1) atom to form OLi5Cr octahedra that share  a cornercorner with one O(1)Li4Cr2 octahedra,  a cornercorner with one O(3)Li5Cr octahedra,  a cornercorner with one O(4)Li5Cr octahedra,  a cornercorner with one O(5)Li5Cr octahedra, corners with two equivalent O(2)Li5Cr octahedra, edges with three equivalent O(1)Li4Cr2 octahedra, edges with three equivalent O(3)Li5Cr octahedra, edges with three equivalent O(4)Li5Cr octahedra, and edges with three equivalent O(5)Li5Cr octahedra. The corner-sharing octahedral tilt angles range from 0-16°. In the third O site, O(3) is bonded to one Li(2), two equivalent Li(1), two equivalent Li(5), and one Cr(1) atom to form distorted OLi5Cr octahedra that share  a cornercorner with one O(2)Li5Cr octahedra,  a cornercorner with one O(3)Li5Cr octahedra,  a cornercorner with one O(4)Li5Cr octahedra,  a cornercorner with one O(5)Li5Cr octahedra, corners with two equivalent O(1)Li4Cr2 octahedra,  an edgeedge with one O(1)Li4Cr2 octahedra, edges with two equivalent O(3)Li5Cr octahedra, edges with two equivalent O(5)Li5Cr octahedra, edges with three equivalent O(2)Li5Cr octahedra, and edges with four equivalent O(4)Li5Cr octahedra. The corner-sharing octahedral tilt angles range from 0-20°. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Li(4), two equivalent Li(5), and one Cr(1) atom to form OLi5Cr octahedra that share  a cornercorner with one O(1)Li4Cr2 octahedra,  a cornercorner with one O(2)Li5Cr octahedra,  a cornercorner with one O(3)Li5Cr octahedra,  a cornercorner with one O(4)Li5Cr octahedra, corners with two equivalent O(5)Li5Cr octahedra,  an edgeedge with one O(4)Li5Cr octahedra, edges with two equivalent O(1)Li4Cr2 octahedra, edges with two equivalent O(5)Li5Cr octahedra, edges with three equivalent O(2)Li5Cr octahedra, and edges with four equivalent O(3)Li5Cr octahedra. The corner-sharing octahedral tilt angles range from 0-10°. In the fifth O site, O(5) is bonded to one Li(1), one Li(3), one Li(5), two equivalent Li(4), and one Cr(1) atom to form OLi5Cr octahedra that share  a cornercorner with one O(1)Li4Cr2 octahedra,  a cornercorner with one O(2)Li5Cr octahedra,  a cornercorner with one O(3)Li5Cr octahedra,  a cornercorner with one O(5)Li5Cr octahedra, corners with two equivalent O(4)Li5Cr octahedra,  an edgeedge with one O(5)Li5Cr octahedra, edges with two equivalent O(3)Li5Cr octahedra, edges with two equivalent O(4)Li5Cr octahedra, edges with three equivalent O(2)Li5Cr octahedra, and edges with four equivalent O(1)Li4Cr2 octahedra. The corner-sharing octahedral tilt angles range from 0-16°.