Li4Nb3Cr3(NiO8)2 is Hausmannite-derived structured and crystallizes in the monoclinic Cm space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(12), one O(3), and two equivalent O(9) atoms to form LiO4 tetrahedra that share  a cornercorner with one Nb(1)O6 octahedra, corners with two equivalent Cr(1)O6 octahedra, corners with two equivalent Cr(2)O6 octahedra, and corners with four equivalent Nb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-59°. In the second Li site, Li(2) is bonded to one O(5), one O(7), and two equivalent O(11) atoms to form distorted LiO4 tetrahedra that share  a cornercorner with one Cr(2)O6 octahedra, corners with two equivalent Nb(2)O6 octahedra,  an edgeedge with one Nb(1)O6 octahedra, and edges with two equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 59-63°. In the third Li site, Li(3) is bonded in a rectangular see-saw-like geometry to one O(4), one O(8), and two equivalent O(1) atoms. In the fourth Li site, Li(4) is bonded to one O(10), one O(2), and two equivalent O(6) atoms to form LiO4 tetrahedra that share  a cornercorner with one Cr(2)O6 octahedra, corners with two equivalent Nb(1)O6 octahedra, corners with two equivalent Nb(2)O6 octahedra, corners with three equivalent Ni(1)O6 octahedra, and corners with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-64°. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(3), one O(4), two equivalent O(11), and two equivalent O(6) atoms to form NbO6 octahedra that share  a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra,  an edgeedge with one Ni(1)O6 octahedra, edges with four equivalent Cr(1)O6 octahedra, and  an edgeedge with one Li(2)O4 tetrahedra. In the second Nb site, Nb(2) is bonded to one O(1), one O(10), one O(12), one O(5), one O(8), and one O(9) atom to form NbO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra,  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, edges with two equivalent Nb(2)O6 octahedra, and edges with two equivalent Cr(2)O6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one O(11), one O(2), one O(3), one O(4), one O(6), and one O(7) atom to form CrO6 octahedra that share  a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra,  an edgeedge with one Ni(1)O6 octahedra, edges with two equivalent Nb(1)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, and  an edgeedge with one Li(2)O4 tetrahedra. In the second Cr site, Cr(2) is bonded to one O(10), one O(5), two equivalent O(1), and two equivalent O(9) atoms to form CrO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra,  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, and edges with four equivalent Nb(2)O6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(2), one O(8), two equivalent O(1), and two equivalent O(6) atoms to form NiO6 octahedra that share corners with two equivalent Cr(2)O6 octahedra, corners with four equivalent Nb(2)O6 octahedra, corners with three equivalent Li(4)O4 tetrahedra,  an edgeedge with one Nb(1)O6 octahedra, and edges with two equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-53°. In the second Ni site, Ni(2) is bonded in a 6-coordinate geometry to one O(12), one O(7), two equivalent O(11), and two equivalent O(9) atoms. There are twelve inequivalent O sites. In the first O site, O(1) is bonded to one Li(3), one Nb(2), one Cr(2), and one Ni(1) atom to form distorted OLiNbCrNi trigonal pyramids that share  a cornercorner with one O(2)LiCr2Ni tetrahedra,  a cornercorner with one O(4)LiNbCr2 tetrahedra, corners with three equivalent O(9)LiNbCrNi tetrahedra,  a cornercorner with one O(1)LiNbCrNi trigonal pyramid,  an edgeedge with one O(5)LiNb2Cr tetrahedra, and  an edgeedge with one O(1)LiNbCrNi trigonal pyramid. In the second O site, O(2) is bonded to one Li(4), two equivalent Cr(1), and one Ni(1) atom to form distorted OLiCr2Ni tetrahedra that share corners with two equivalent O(4)LiNbCr2 tetrahedra and corners with two equivalent O(1)LiNbCrNi trigonal pyramids. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Nb(1), and two equivalent Cr(1) atoms. In the fourth O site, O(4) is bonded to one Li(3), one Nb(1), and two equivalent Cr(1) atoms to form distorted OLiNbCr2 tetrahedra that share corners with two equivalent O(2)LiCr2Ni tetrahedra and corners with two equivalent O(1)LiNbCrNi trigonal pyramids. In the fifth O site, O(5) is bonded to one Li(2), two equivalent Nb(2), and one Cr(2) atom to form a mixture of distorted edge and corner-sharing OLiNb2Cr tetrahedra. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one Li(4), one Nb(1), one Cr(1), and one Ni(1) atom. In the seventh O site, O(7) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), two equivalent Cr(1), and one Ni(2) atom. In the eighth O site, O(8) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), two equivalent Nb(2), and one Ni(1) atom. In the ninth O site, O(9) is bonded to one Li(1), one Nb(2), one Cr(2), and one Ni(2) atom to form distorted OLiNbCrNi tetrahedra that share  a cornercorner with one O(9)LiNbCrNi tetrahedra, corners with two equivalent O(5)LiNb2Cr tetrahedra, corners with three equivalent O(1)LiNbCrNi trigonal pyramids, and  an edgeedge with one O(9)LiNbCrNi tetrahedra. In the tenth O site, O(10) is bonded in a distorted rectangular see-saw-like geometry to one Li(4), two equivalent Nb(2), and one Cr(2) atom. In the eleventh O site, O(11) is bonded in a rectangular see-saw-like geometry to one Li(2), one Nb(1), one Cr(1), and one Ni(2) atom. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Li(1), two equivalent Nb(2), and one Ni(2) atom.
Li4Nb3Cr3(NiO8)2 is Hausmannite-derived structured and crystallizes in the monoclinic Cm space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(12), one O(3), and two equivalent O(9) atoms to form LiO4 tetrahedra that share  a cornercorner with one Nb(1)O6 octahedra, corners with two equivalent Cr(1)O6 octahedra, corners with two equivalent Cr(2)O6 octahedra, and corners with four equivalent Nb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-59°. The Li(1)-O(12) bond length is 2.03 Å. The Li(1)-O(3) bond length is 1.97 Å. Both Li(1)-O(9) bond lengths are 2.04 Å. In the second Li site, Li(2) is bonded to one O(5), one O(7), and two equivalent O(11) atoms to form distorted LiO4 tetrahedra that share  a cornercorner with one Cr(2)O6 octahedra, corners with two equivalent Nb(2)O6 octahedra,  an edgeedge with one Nb(1)O6 octahedra, and edges with two equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 59-63°. The Li(2)-O(5) bond length is 1.83 Å. The Li(2)-O(7) bond length is 1.86 Å. Both Li(2)-O(11) bond lengths are 1.97 Å. In the third Li site, Li(3) is bonded in a rectangular see-saw-like geometry to one O(4), one O(8), and two equivalent O(1) atoms. The Li(3)-O(4) bond length is 1.77 Å. The Li(3)-O(8) bond length is 2.08 Å. Both Li(3)-O(1) bond lengths are 1.96 Å. In the fourth Li site, Li(4) is bonded to one O(10), one O(2), and two equivalent O(6) atoms to form LiO4 tetrahedra that share  a cornercorner with one Cr(2)O6 octahedra, corners with two equivalent Nb(1)O6 octahedra, corners with two equivalent Nb(2)O6 octahedra, corners with three equivalent Ni(1)O6 octahedra, and corners with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-64°. The Li(4)-O(10) bond length is 2.26 Å. The Li(4)-O(2) bond length is 1.95 Å. Both Li(4)-O(6) bond lengths are 1.99 Å. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(3), one O(4), two equivalent O(11), and two equivalent O(6) atoms to form NbO6 octahedra that share  a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra,  an edgeedge with one Ni(1)O6 octahedra, edges with four equivalent Cr(1)O6 octahedra, and  an edgeedge with one Li(2)O4 tetrahedra. The Nb(1)-O(3) bond length is 2.02 Å. The Nb(1)-O(4) bond length is 2.03 Å. Both Nb(1)-O(11) bond lengths are 2.04 Å. Both Nb(1)-O(6) bond lengths are 2.01 Å. In the second Nb site, Nb(2) is bonded to one O(1), one O(10), one O(12), one O(5), one O(8), and one O(9) atom to form NbO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra,  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, edges with two equivalent Nb(2)O6 octahedra, and edges with two equivalent Cr(2)O6 octahedra. The corner-sharing octahedral tilt angles are 53°. The Nb(2)-O(1) bond length is 2.01 Å. The Nb(2)-O(10) bond length is 2.05 Å. The Nb(2)-O(12) bond length is 2.02 Å. The Nb(2)-O(5) bond length is 2.06 Å. The Nb(2)-O(8) bond length is 2.04 Å. The Nb(2)-O(9) bond length is 1.97 Å. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one O(11), one O(2), one O(3), one O(4), one O(6), and one O(7) atom to form CrO6 octahedra that share  a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra,  an edgeedge with one Ni(1)O6 octahedra, edges with two equivalent Nb(1)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, and  an edgeedge with one Li(2)O4 tetrahedra. The Cr(1)-O(11) bond length is 2.08 Å. The Cr(1)-O(2) bond length is 2.02 Å. The Cr(1)-O(3) bond length is 2.06 Å. The Cr(1)-O(4) bond length is 2.02 Å. The Cr(1)-O(6) bond length is 2.06 Å. The Cr(1)-O(7) bond length is 2.04 Å. In the second Cr site, Cr(2) is bonded to one O(10), one O(5), two equivalent O(1), and two equivalent O(9) atoms to form CrO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra,  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, and edges with four equivalent Nb(2)O6 octahedra. The corner-sharing octahedral tilt angles are 51°. The Cr(2)-O(10) bond length is 2.07 Å. The Cr(2)-O(5) bond length is 2.03 Å. Both Cr(2)-O(1) bond lengths are 2.04 Å. Both Cr(2)-O(9) bond lengths are 2.04 Å. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(2), one O(8), two equivalent O(1), and two equivalent O(6) atoms to form NiO6 octahedra that share corners with two equivalent Cr(2)O6 octahedra, corners with four equivalent Nb(2)O6 octahedra, corners with three equivalent Li(4)O4 tetrahedra,  an edgeedge with one Nb(1)O6 octahedra, and edges with two equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-53°. The Ni(1)-O(2) bond length is 2.04 Å. The Ni(1)-O(8) bond length is 2.29 Å. Both Ni(1)-O(1) bond lengths are 2.22 Å. Both Ni(1)-O(6) bond lengths are 2.12 Å. In the second Ni site, Ni(2) is bonded in a 6-coordinate geometry to one O(12), one O(7), two equivalent O(11), and two equivalent O(9) atoms. The Ni(2)-O(12) bond length is 2.47 Å. The Ni(2)-O(7) bond length is 1.97 Å. Both Ni(2)-O(11) bond lengths are 2.05 Å. Both Ni(2)-O(9) bond lengths are 2.39 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded to one Li(3), one Nb(2), one Cr(2), and one Ni(1) atom to form distorted OLiNbCrNi trigonal pyramids that share  a cornercorner with one O(2)LiCr2Ni tetrahedra,  a cornercorner with one O(4)LiNbCr2 tetrahedra, corners with three equivalent O(9)LiNbCrNi tetrahedra,  a cornercorner with one O(1)LiNbCrNi trigonal pyramid,  an edgeedge with one O(5)LiNb2Cr tetrahedra, and  an edgeedge with one O(1)LiNbCrNi trigonal pyramid. In the second O site, O(2) is bonded to one Li(4), two equivalent Cr(1), and one Ni(1) atom to form distorted OLiCr2Ni tetrahedra that share corners with two equivalent O(4)LiNbCr2 tetrahedra and corners with two equivalent O(1)LiNbCrNi trigonal pyramids. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Nb(1), and two equivalent Cr(1) atoms. In the fourth O site, O(4) is bonded to one Li(3), one Nb(1), and two equivalent Cr(1) atoms to form distorted OLiNbCr2 tetrahedra that share corners with two equivalent O(2)LiCr2Ni tetrahedra and corners with two equivalent O(1)LiNbCrNi trigonal pyramids. In the fifth O site, O(5) is bonded to one Li(2), two equivalent Nb(2), and one Cr(2) atom to form a mixture of distorted edge and corner-sharing OLiNb2Cr tetrahedra. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one Li(4), one Nb(1), one Cr(1), and one Ni(1) atom. In the seventh O site, O(7) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), two equivalent Cr(1), and one Ni(2) atom. In the eighth O site, O(8) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), two equivalent Nb(2), and one Ni(1) atom. In the ninth O site, O(9) is bonded to one Li(1), one Nb(2), one Cr(2), and one Ni(2) atom to form distorted OLiNbCrNi tetrahedra that share  a cornercorner with one O(9)LiNbCrNi tetrahedra, corners with two equivalent O(5)LiNb2Cr tetrahedra, corners with three equivalent O(1)LiNbCrNi trigonal pyramids, and  an edgeedge with one O(9)LiNbCrNi tetrahedra. In the tenth O site, O(10) is bonded in a distorted rectangular see-saw-like geometry to one Li(4), two equivalent Nb(2), and one Cr(2) atom. In the eleventh O site, O(11) is bonded in a rectangular see-saw-like geometry to one Li(2), one Nb(1), one Cr(1), and one Ni(2) atom. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Li(1), two equivalent Nb(2), and one Ni(2) atom.