Li2Ti2NiO6 crystallizes in the orthorhombic Aem2 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent O(7) and two equivalent O(8) atoms. In the second Li site, Li(2) is bonded in a distorted rectangular see-saw-like geometry to four equivalent O(5) atoms. In the third Li site, Li(3) is bonded in a distorted rectangular see-saw-like geometry to four equivalent O(6) atoms. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(3), two equivalent O(5), and two equivalent O(8) atoms to form TiO6 octahedra that share edges with three equivalent Ti(1)O6 octahedra and edges with three equivalent Ni(2)O6 octahedra. In the second Ti site, Ti(2) is bonded to one O(2), one O(4), two equivalent O(6), and two equivalent O(7) atoms to form TiO6 octahedra that share edges with three equivalent Ti(2)O6 octahedra and edges with three equivalent Ni(1)O6 octahedra. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(2), one O(4), two equivalent O(6), and two equivalent O(7) atoms to form NiO6 octahedra that share edges with six equivalent Ti(2)O6 octahedra. In the second Ni site, Ni(2) is bonded to one O(1), one O(3), two equivalent O(5), and two equivalent O(8) atoms to form NiO6 octahedra that share edges with six equivalent Ti(1)O6 octahedra. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to two equivalent Ti(1) and one Ni(2) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to two equivalent Ti(2) and one Ni(1) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to two equivalent Ti(1) and one Ni(2) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to two equivalent Ti(2) and one Ni(1) atom. In the fifth O site, O(5) is bonded to two equivalent Li(2), two equivalent Ti(1), and one Ni(2) atom to form a mixture of distorted edge and corner-sharing OLi2Ti2Ni trigonal bipyramids. In the sixth O site, O(6) is bonded to two equivalent Li(3), two equivalent Ti(2), and one Ni(1) atom to form a mixture of distorted edge and corner-sharing OLi2Ti2Ni trigonal bipyramids. In the seventh O site, O(7) is bonded to two equivalent Li(1), two equivalent Ti(2), and one Ni(1) atom to form a mixture of distorted edge and corner-sharing OLi2Ti2Ni trigonal bipyramids. In the eighth O site, O(8) is bonded to two equivalent Li(1), two equivalent Ti(1), and one Ni(2) atom to form a mixture of distorted edge and corner-sharing OLi2Ti2Ni trigonal bipyramids.
Li2Ti2NiO6 crystallizes in the orthorhombic Aem2 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent O(7) and two equivalent O(8) atoms. There is one shorter (2.01 Å) and one longer (2.09 Å) Li(1)-O(7) bond length. There is one shorter (2.01 Å) and one longer (2.09 Å) Li(1)-O(8) bond length. In the second Li site, Li(2) is bonded in a distorted rectangular see-saw-like geometry to four equivalent O(5) atoms. There are two shorter (2.01 Å) and two longer (2.09 Å) Li(2)-O(5) bond lengths. In the third Li site, Li(3) is bonded in a distorted rectangular see-saw-like geometry to four equivalent O(6) atoms. There are two shorter (2.01 Å) and two longer (2.09 Å) Li(3)-O(6) bond lengths. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(3), two equivalent O(5), and two equivalent O(8) atoms to form TiO6 octahedra that share edges with three equivalent Ti(1)O6 octahedra and edges with three equivalent Ni(2)O6 octahedra. The Ti(1)-O(1) bond length is 1.94 Å. The Ti(1)-O(3) bond length is 1.94 Å. There is one shorter (2.00 Å) and one longer (2.01 Å) Ti(1)-O(5) bond length. There is one shorter (1.99 Å) and one longer (2.01 Å) Ti(1)-O(8) bond length. In the second Ti site, Ti(2) is bonded to one O(2), one O(4), two equivalent O(6), and two equivalent O(7) atoms to form TiO6 octahedra that share edges with three equivalent Ti(2)O6 octahedra and edges with three equivalent Ni(1)O6 octahedra. The Ti(2)-O(2) bond length is 1.94 Å. The Ti(2)-O(4) bond length is 1.94 Å. There is one shorter (1.99 Å) and one longer (2.01 Å) Ti(2)-O(6) bond length. There is one shorter (2.00 Å) and one longer (2.02 Å) Ti(2)-O(7) bond length. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(2), one O(4), two equivalent O(6), and two equivalent O(7) atoms to form NiO6 octahedra that share edges with six equivalent Ti(2)O6 octahedra. The Ni(1)-O(2) bond length is 2.04 Å. The Ni(1)-O(4) bond length is 2.04 Å. Both Ni(1)-O(6) bond lengths are 2.18 Å. Both Ni(1)-O(7) bond lengths are 2.17 Å. In the second Ni site, Ni(2) is bonded to one O(1), one O(3), two equivalent O(5), and two equivalent O(8) atoms to form NiO6 octahedra that share edges with six equivalent Ti(1)O6 octahedra. The Ni(2)-O(1) bond length is 2.04 Å. The Ni(2)-O(3) bond length is 2.04 Å. Both Ni(2)-O(5) bond lengths are 2.17 Å. Both Ni(2)-O(8) bond lengths are 2.18 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to two equivalent Ti(1) and one Ni(2) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to two equivalent Ti(2) and one Ni(1) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to two equivalent Ti(1) and one Ni(2) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to two equivalent Ti(2) and one Ni(1) atom. In the fifth O site, O(5) is bonded to two equivalent Li(2), two equivalent Ti(1), and one Ni(2) atom to form a mixture of distorted edge and corner-sharing OLi2Ti2Ni trigonal bipyramids. In the sixth O site, O(6) is bonded to two equivalent Li(3), two equivalent Ti(2), and one Ni(1) atom to form a mixture of distorted edge and corner-sharing OLi2Ti2Ni trigonal bipyramids. In the seventh O site, O(7) is bonded to two equivalent Li(1), two equivalent Ti(2), and one Ni(1) atom to form a mixture of distorted edge and corner-sharing OLi2Ti2Ni trigonal bipyramids. In the eighth O site, O(8) is bonded to two equivalent Li(1), two equivalent Ti(1), and one Ni(2) atom to form a mixture of distorted edge and corner-sharing OLi2Ti2Ni trigonal bipyramids.