Li4Cr3NiO8 is alpha Po-derived structured and crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one O(4), two equivalent O(1), and two equivalent O(3) atoms to form LiO6 octahedra that share  a cornercorner with one Cr(1)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra, corners with three equivalent Cr(2)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with three equivalent Cr(2)O6 octahedra, and edges with four equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-7°. In the second Li site, Li(2) is bonded to one O(1), one O(3), two equivalent O(2), and two equivalent O(4) atoms to form LiO6 octahedra that share  a cornercorner with one Ni(1)O6 octahedra, corners with two equivalent Cr(1)O6 octahedra, corners with three equivalent Cr(2)O6 octahedra,  an edgeedge with one Cr(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with three equivalent Cr(2)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-6°. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CrO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Cr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-6°. In the second Cr site, Cr(2) is bonded to one O(2), one O(3), two equivalent O(1), and two equivalent O(4) atoms to form CrO6 octahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Li(2)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with three equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-6°. Ni(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form NiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Cr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-7°. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), two equivalent Li(1), one Cr(1), and two equivalent Cr(2) atoms to form OLi3Cr3 octahedra that share  a cornercorner with one O(3)Li3Cr2Ni octahedra,  a cornercorner with one O(1)Li3Cr3 octahedra, corners with two equivalent O(2)Li3Cr2Ni octahedra, corners with two equivalent O(4)Li3Cr2Ni octahedra, edges with two equivalent O(1)Li3Cr3 octahedra, edges with three equivalent O(2)Li3Cr2Ni octahedra, edges with three equivalent O(4)Li3Cr2Ni octahedra, and edges with four equivalent O(3)Li3Cr2Ni octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(2), one Cr(1), one Cr(2), and one Ni(1) atom to form OLi3Cr2Ni octahedra that share  a cornercorner with one O(3)Li3Cr2Ni octahedra,  a cornercorner with one O(4)Li3Cr2Ni octahedra, corners with two equivalent O(2)Li3Cr2Ni octahedra, corners with two equivalent O(1)Li3Cr3 octahedra,  an edgeedge with one O(2)Li3Cr2Ni octahedra, edges with three equivalent O(1)Li3Cr3 octahedra, edges with four equivalent O(3)Li3Cr2Ni octahedra, and edges with four equivalent O(4)Li3Cr2Ni octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the third O site, O(3) is bonded to one Li(2), two equivalent Li(1), one Cr(1), one Cr(2), and one Ni(1) atom to form OLi3Cr2Ni octahedra that share  a cornercorner with one O(2)Li3Cr2Ni octahedra,  a cornercorner with one O(1)Li3Cr3 octahedra, corners with two equivalent O(3)Li3Cr2Ni octahedra, corners with two equivalent O(4)Li3Cr2Ni octahedra,  an edgeedge with one O(3)Li3Cr2Ni octahedra, edges with three equivalent O(4)Li3Cr2Ni octahedra, edges with four equivalent O(2)Li3Cr2Ni octahedra, and edges with four equivalent O(1)Li3Cr3 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the fourth O site, O(4) is bonded to one Li(1), two equivalent Li(2), two equivalent Cr(2), and one Ni(1) atom to form OLi3Cr2Ni octahedra that share  a cornercorner with one O(2)Li3Cr2Ni octahedra,  a cornercorner with one O(4)Li3Cr2Ni octahedra, corners with two equivalent O(3)Li3Cr2Ni octahedra, corners with two equivalent O(1)Li3Cr3 octahedra, edges with two equivalent O(4)Li3Cr2Ni octahedra, edges with three equivalent O(3)Li3Cr2Ni octahedra, edges with three equivalent O(1)Li3Cr3 octahedra, and edges with four equivalent O(2)Li3Cr2Ni octahedra. The corner-sharing octahedral tilt angles range from 0-4°.
Li4Cr3NiO8 is alpha Po-derived structured and crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one O(4), two equivalent O(1), and two equivalent O(3) atoms to form LiO6 octahedra that share  a cornercorner with one Cr(1)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra, corners with three equivalent Cr(2)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with three equivalent Cr(2)O6 octahedra, and edges with four equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-7°. The Li(1)-O(2) bond length is 2.15 Å. The Li(1)-O(4) bond length is 2.15 Å. There is one shorter (2.14 Å) and one longer (2.19 Å) Li(1)-O(1) bond length. There is one shorter (2.13 Å) and one longer (2.16 Å) Li(1)-O(3) bond length. In the second Li site, Li(2) is bonded to one O(1), one O(3), two equivalent O(2), and two equivalent O(4) atoms to form LiO6 octahedra that share  a cornercorner with one Ni(1)O6 octahedra, corners with two equivalent Cr(1)O6 octahedra, corners with three equivalent Cr(2)O6 octahedra,  an edgeedge with one Cr(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with three equivalent Cr(2)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-6°. The Li(2)-O(1) bond length is 2.19 Å. The Li(2)-O(3) bond length is 2.15 Å. There is one shorter (2.15 Å) and one longer (2.16 Å) Li(2)-O(2) bond length. There is one shorter (2.12 Å) and one longer (2.15 Å) Li(2)-O(4) bond length. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CrO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Cr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-6°. Both Cr(1)-O(1) bond lengths are 2.01 Å. Both Cr(1)-O(2) bond lengths are 2.01 Å. Both Cr(1)-O(3) bond lengths are 2.01 Å. In the second Cr site, Cr(2) is bonded to one O(2), one O(3), two equivalent O(1), and two equivalent O(4) atoms to form CrO6 octahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Li(2)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with three equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-6°. The Cr(2)-O(2) bond length is 2.02 Å. The Cr(2)-O(3) bond length is 1.99 Å. There is one shorter (2.02 Å) and one longer (2.03 Å) Cr(2)-O(1) bond length. There is one shorter (1.99 Å) and one longer (2.00 Å) Cr(2)-O(4) bond length. Ni(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form NiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Cr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-7°. Both Ni(1)-O(2) bond lengths are 2.02 Å. Both Ni(1)-O(3) bond lengths are 2.07 Å. Both Ni(1)-O(4) bond lengths are 2.08 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), two equivalent Li(1), one Cr(1), and two equivalent Cr(2) atoms to form OLi3Cr3 octahedra that share  a cornercorner with one O(3)Li3Cr2Ni octahedra,  a cornercorner with one O(1)Li3Cr3 octahedra, corners with two equivalent O(2)Li3Cr2Ni octahedra, corners with two equivalent O(4)Li3Cr2Ni octahedra, edges with two equivalent O(1)Li3Cr3 octahedra, edges with three equivalent O(2)Li3Cr2Ni octahedra, edges with three equivalent O(4)Li3Cr2Ni octahedra, and edges with four equivalent O(3)Li3Cr2Ni octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(2), one Cr(1), one Cr(2), and one Ni(1) atom to form OLi3Cr2Ni octahedra that share  a cornercorner with one O(3)Li3Cr2Ni octahedra,  a cornercorner with one O(4)Li3Cr2Ni octahedra, corners with two equivalent O(2)Li3Cr2Ni octahedra, corners with two equivalent O(1)Li3Cr3 octahedra,  an edgeedge with one O(2)Li3Cr2Ni octahedra, edges with three equivalent O(1)Li3Cr3 octahedra, edges with four equivalent O(3)Li3Cr2Ni octahedra, and edges with four equivalent O(4)Li3Cr2Ni octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the third O site, O(3) is bonded to one Li(2), two equivalent Li(1), one Cr(1), one Cr(2), and one Ni(1) atom to form OLi3Cr2Ni octahedra that share  a cornercorner with one O(2)Li3Cr2Ni octahedra,  a cornercorner with one O(1)Li3Cr3 octahedra, corners with two equivalent O(3)Li3Cr2Ni octahedra, corners with two equivalent O(4)Li3Cr2Ni octahedra,  an edgeedge with one O(3)Li3Cr2Ni octahedra, edges with three equivalent O(4)Li3Cr2Ni octahedra, edges with four equivalent O(2)Li3Cr2Ni octahedra, and edges with four equivalent O(1)Li3Cr3 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the fourth O site, O(4) is bonded to one Li(1), two equivalent Li(2), two equivalent Cr(2), and one Ni(1) atom to form OLi3Cr2Ni octahedra that share  a cornercorner with one O(2)Li3Cr2Ni octahedra,  a cornercorner with one O(4)Li3Cr2Ni octahedra, corners with two equivalent O(3)Li3Cr2Ni octahedra, corners with two equivalent O(1)Li3Cr3 octahedra, edges with two equivalent O(4)Li3Cr2Ni octahedra, edges with three equivalent O(3)Li3Cr2Ni octahedra, edges with three equivalent O(1)Li3Cr3 octahedra, and edges with four equivalent O(2)Li3Cr2Ni octahedra. The corner-sharing octahedral tilt angles range from 0-4°.