Li2TiNi2O5 is Caswellsilverite-derived structured and crystallizes in the monoclinic C2 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms to form LiO6 octahedra that share corners with two equivalent Li(4)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent Ni(4)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ni(3)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the second Li site, Li(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms to form LiO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, corners with two equivalent Ni(3)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra,  an edgeedge with one Ni(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-11°. In the third Li site, Li(3) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(3)O6 octahedra, and edges with two equivalent Ni(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-11°. In the fourth Li site, Li(4) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms to form LiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, edges with two equivalent Ni(3)O6 octahedra, and edges with two equivalent Ni(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-6°. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms to form TiO6 octahedra that share corners with two equivalent Li(4)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, edges with two equivalent Ni(3)O6 octahedra, and edges with two equivalent Ni(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-2°. In the second Ti site, Ti(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms to form TiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ni(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Ni(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. There are four inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form NiO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, edges with two equivalent Ni(3)O6 octahedra, and edges with two equivalent Ni(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-11°. In the second Ni site, Ni(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms to form NiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Ni(4)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Ni(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with two equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-11°. In the third Ni site, Ni(3) is bonded to two equivalent O(1), 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 two equivalent Ti(2)O6 octahedra, corners with two equivalent Ni(4)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with two equivalent Ni(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-8°. In the fourth Ni site, Ni(4) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form NiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, corners with two equivalent Ni(3)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with two equivalent Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-9°. There are five inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(3), one Ti(2), one Ni(1), one Ni(3), and one Ni(4) atom to form OLi2TiNi3 octahedra that share corners with two equivalent O(1)Li2TiNi3 octahedra, corners with two equivalent O(3)Li2TiNi3 octahedra, corners with two equivalent O(5)Li3Ti2Ni octahedra,  an edgeedge with one O(3)Li2TiNi3 octahedra,  an edgeedge with one O(5)Li3Ti2Ni octahedra, edges with two equivalent O(1)Li2TiNi3 octahedra, edges with four equivalent O(4)Li2TiNi3 octahedra, and edges with four equivalent O(2)Li3TiNi2 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Li(3), one Ti(2), one Ni(1), and one Ni(2) atom to form OLi3TiNi2 octahedra that share corners with two equivalent O(3)Li2TiNi3 octahedra, corners with two equivalent O(4)Li2TiNi3 octahedra, corners with two equivalent O(2)Li3TiNi2 octahedra,  an edgeedge with one O(3)Li2TiNi3 octahedra,  an edgeedge with one O(4)Li2TiNi3 octahedra, edges with two equivalent O(2)Li3TiNi2 octahedra, edges with four equivalent O(1)Li2TiNi3 octahedra, and edges with four equivalent O(5)Li3Ti2Ni octahedra. The corner-sharing octahedral tilt angles range from 1-10°. In the third O site, O(3) is bonded to one Li(2), one Li(4), one Ti(1), one Ni(2), one Ni(3), and one Ni(4) atom to form OLi2TiNi3 octahedra that share corners with two equivalent O(1)Li2TiNi3 octahedra, corners with two equivalent O(3)Li2TiNi3 octahedra, corners with two equivalent O(2)Li3TiNi2 octahedra,  an edgeedge with one O(1)Li2TiNi3 octahedra,  an edgeedge with one O(2)Li3TiNi2 octahedra, edges with two equivalent O(3)Li2TiNi3 octahedra, edges with four equivalent O(4)Li2TiNi3 octahedra, and edges with four equivalent O(5)Li3Ti2Ni octahedra. The corner-sharing octahedral tilt angles range from 1-10°. In the fourth O site, O(4) is bonded to one Li(3), one Li(4), one Ti(1), one Ni(1), one Ni(3), and one Ni(4) atom to form OLi2TiNi3 octahedra that share corners with two equivalent O(4)Li2TiNi3 octahedra, corners with two equivalent O(5)Li3Ti2Ni octahedra, corners with two equivalent O(2)Li3TiNi2 octahedra,  an edgeedge with one O(5)Li3Ti2Ni octahedra,  an edgeedge with one O(2)Li3TiNi2 octahedra, edges with two equivalent O(4)Li2TiNi3 octahedra, edges with four equivalent O(1)Li2TiNi3 octahedra, and edges with four equivalent O(3)Li2TiNi3 octahedra. The corner-sharing octahedral tilt angles range from 1-7°. In the fifth O site, O(5) is bonded to one Li(1), one Li(2), one Li(4), one Ti(1), one Ti(2), and one Ni(2) atom to form OLi3Ti2Ni octahedra that share corners with two equivalent O(1)Li2TiNi3 octahedra, corners with two equivalent O(4)Li2TiNi3 octahedra, corners with two equivalent O(5)Li3Ti2Ni octahedra,  an edgeedge with one O(1)Li2TiNi3 octahedra,  an edgeedge with one O(4)Li2TiNi3 octahedra, edges with two equivalent O(5)Li3Ti2Ni octahedra, edges with four equivalent O(3)Li2TiNi3 octahedra, and edges with four equivalent O(2)Li3TiNi2 octahedra. The corner-sharing octahedral tilt angles range from 1-4°.
Li2TiNi2O5 is Caswellsilverite-derived structured and crystallizes in the monoclinic C2 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms to form LiO6 octahedra that share corners with two equivalent Li(4)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent Ni(4)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ni(3)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. Both Li(1)-O(1) bond lengths are 2.05 Å. Both Li(1)-O(2) bond lengths are 2.33 Å. Both Li(1)-O(5) bond lengths are 2.07 Å. In the second Li site, Li(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms to form LiO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, corners with two equivalent Ni(3)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra,  an edgeedge with one Ni(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-11°. Both Li(2)-O(2) bond lengths are 2.05 Å. Both Li(2)-O(3) bond lengths are 2.12 Å. Both Li(2)-O(5) bond lengths are 2.16 Å. In the third Li site, Li(3) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(3)O6 octahedra, and edges with two equivalent Ni(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-11°. Both Li(3)-O(1) bond lengths are 2.19 Å. Both Li(3)-O(2) bond lengths are 2.05 Å. Both Li(3)-O(4) bond lengths are 2.11 Å. In the fourth Li site, Li(4) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms to form LiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, edges with two equivalent Ni(3)O6 octahedra, and edges with two equivalent Ni(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-6°. Both Li(4)-O(3) bond lengths are 2.29 Å. Both Li(4)-O(4) bond lengths are 2.04 Å. Both Li(4)-O(5) bond lengths are 2.07 Å. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms to form TiO6 octahedra that share corners with two equivalent Li(4)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, edges with two equivalent Ni(3)O6 octahedra, and edges with two equivalent Ni(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-2°. Both Ti(1)-O(3) bond lengths are 1.98 Å. Both Ti(1)-O(4) bond lengths are 1.97 Å. Both Ti(1)-O(5) bond lengths are 2.06 Å. In the second Ti site, Ti(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms to form TiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ni(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Ni(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. Both Ti(2)-O(1) bond lengths are 2.01 Å. Both Ti(2)-O(2) bond lengths are 1.94 Å. Both Ti(2)-O(5) bond lengths are 2.06 Å. There are four inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form NiO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, edges with two equivalent Ni(3)O6 octahedra, and edges with two equivalent Ni(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-11°. Both Ni(1)-O(1) bond lengths are 2.08 Å. Both Ni(1)-O(2) bond lengths are 2.07 Å. Both Ni(1)-O(4) bond lengths are 2.15 Å. In the second Ni site, Ni(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms to form NiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Ni(4)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Ni(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with two equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-11°. Both Ni(2)-O(2) bond lengths are 2.06 Å. Both Ni(2)-O(3) bond lengths are 2.08 Å. Both Ni(2)-O(5) bond lengths are 2.10 Å. In the third Ni site, Ni(3) is bonded to two equivalent O(1), 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 two equivalent Ti(2)O6 octahedra, corners with two equivalent Ni(4)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with two equivalent Ni(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-8°. Both Ni(3)-O(1) bond lengths are 2.09 Å. Both Ni(3)-O(3) bond lengths are 2.08 Å. Both Ni(3)-O(4) bond lengths are 2.14 Å. In the fourth Ni site, Ni(4) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form NiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, corners with two equivalent Ni(3)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with two equivalent Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-9°. Both Ni(4)-O(1) bond lengths are 2.07 Å. Both Ni(4)-O(3) bond lengths are 2.06 Å. Both Ni(4)-O(4) bond lengths are 2.13 Å. There are five inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(3), one Ti(2), one Ni(1), one Ni(3), and one Ni(4) atom to form OLi2TiNi3 octahedra that share corners with two equivalent O(1)Li2TiNi3 octahedra, corners with two equivalent O(3)Li2TiNi3 octahedra, corners with two equivalent O(5)Li3Ti2Ni octahedra,  an edgeedge with one O(3)Li2TiNi3 octahedra,  an edgeedge with one O(5)Li3Ti2Ni octahedra, edges with two equivalent O(1)Li2TiNi3 octahedra, edges with four equivalent O(4)Li2TiNi3 octahedra, and edges with four equivalent O(2)Li3TiNi2 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Li(3), one Ti(2), one Ni(1), and one Ni(2) atom to form OLi3TiNi2 octahedra that share corners with two equivalent O(3)Li2TiNi3 octahedra, corners with two equivalent O(4)Li2TiNi3 octahedra, corners with two equivalent O(2)Li3TiNi2 octahedra,  an edgeedge with one O(3)Li2TiNi3 octahedra,  an edgeedge with one O(4)Li2TiNi3 octahedra, edges with two equivalent O(2)Li3TiNi2 octahedra, edges with four equivalent O(1)Li2TiNi3 octahedra, and edges with four equivalent O(5)Li3Ti2Ni octahedra. The corner-sharing octahedral tilt angles range from 1-10°. In the third O site, O(3) is bonded to one Li(2), one Li(4), one Ti(1), one Ni(2), one Ni(3), and one Ni(4) atom to form OLi2TiNi3 octahedra that share corners with two equivalent O(1)Li2TiNi3 octahedra, corners with two equivalent O(3)Li2TiNi3 octahedra, corners with two equivalent O(2)Li3TiNi2 octahedra,  an edgeedge with one O(1)Li2TiNi3 octahedra,  an edgeedge with one O(2)Li3TiNi2 octahedra, edges with two equivalent O(3)Li2TiNi3 octahedra, edges with four equivalent O(4)Li2TiNi3 octahedra, and edges with four equivalent O(5)Li3Ti2Ni octahedra. The corner-sharing octahedral tilt angles range from 1-10°. In the fourth O site, O(4) is bonded to one Li(3), one Li(4), one Ti(1), one Ni(1), one Ni(3), and one Ni(4) atom to form OLi2TiNi3 octahedra that share corners with two equivalent O(4)Li2TiNi3 octahedra, corners with two equivalent O(5)Li3Ti2Ni octahedra, corners with two equivalent O(2)Li3TiNi2 octahedra,  an edgeedge with one O(5)Li3Ti2Ni octahedra,  an edgeedge with one O(2)Li3TiNi2 octahedra, edges with two equivalent O(4)Li2TiNi3 octahedra, edges with four equivalent O(1)Li2TiNi3 octahedra, and edges with four equivalent O(3)Li2TiNi3 octahedra. The corner-sharing octahedral tilt angles range from 1-7°. In the fifth O site, O(5) is bonded to one Li(1), one Li(2), one Li(4), one Ti(1), one Ti(2), and one Ni(2) atom to form OLi3Ti2Ni octahedra that share corners with two equivalent O(1)Li2TiNi3 octahedra, corners with two equivalent O(4)Li2TiNi3 octahedra, corners with two equivalent O(5)Li3Ti2Ni octahedra,  an edgeedge with one O(1)Li2TiNi3 octahedra,  an edgeedge with one O(4)Li2TiNi3 octahedra, edges with two equivalent O(5)Li3Ti2Ni octahedra, edges with four equivalent O(3)Li2TiNi3 octahedra, and edges with four equivalent O(2)Li3TiNi2 octahedra. The corner-sharing octahedral tilt angles range from 1-4°.