Li3Y(NiO3)2 crystallizes in the monoclinic C2 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form LiO6 octahedra that share  a cornercorner with one Y(1)O6 octahedra,  a cornercorner with one Y(2)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(2)O6 octahedra,  a cornercorner with one Ni(3)O6 octahedra,  a cornercorner with one Ni(4)O6 octahedra,  an edgeedge with one Y(1)O6 octahedra,  an edgeedge with one Y(2)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra,  an edgeedge with one Ni(3)O6 octahedra, and  an edgeedge with one Ni(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-13°. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one O(1), one O(3), one O(4), one O(5), and one O(6) atom. In the third Li site, Li(3) is bonded in a 5-coordinate geometry to one O(2), one O(3), one O(4), one O(5), and one O(6) atom. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms to form YO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with three equivalent Ni(3)O6 octahedra, and edges with three equivalent Ni(4)O6 octahedra. The corner-sharing octahedral tilt angles are 13°. In the second Y site, Y(2) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(6) atoms to form YO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with three equivalent Ni(1)O6 octahedra, and edges with three equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are four inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(6) atoms to form NiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with three equivalent Y(2)O6 octahedra, and edges with three equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles are 10°. In the second Ni site, Ni(2) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(6) atoms to form NiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with three equivalent Y(2)O6 octahedra, and edges with three equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles are 3°. In the third Ni site, Ni(3) 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(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with three equivalent Y(1)O6 octahedra, and edges with three equivalent Ni(4)O6 octahedra. The corner-sharing octahedral tilt angles are 3°. In the fourth Ni site, Ni(4) 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(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with three equivalent Y(1)O6 octahedra, and edges with three equivalent Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Li(1), one Li(2), one Y(2), one Ni(1), and one Ni(2) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Li(1), one Li(3), one Y(1), one Ni(3), and one Ni(4) atom. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Li(3), one Y(1), one Ni(3), and one Ni(4) atom to form a mixture of corner and edge-sharing OLi3YNi2 octahedra. The corner-sharing octahedral tilt angles range from 0-10°. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Li(3), one Y(2), one Ni(1), and one Ni(2) atom to form a mixture of distorted corner and edge-sharing OLi3YNi2 octahedra. The corner-sharing octahedral tilt angles range from 0-11°. In the fifth O site, O(5) is bonded to one Li(1), one Li(2), one Li(3), one Y(1), one Ni(3), and one Ni(4) atom to form a mixture of distorted corner and edge-sharing OLi3YNi2 octahedra. The corner-sharing octahedral tilt angles range from 0-12°. In the sixth O site, O(6) is bonded to one Li(1), one Li(2), one Li(3), one Y(2), one Ni(1), and one Ni(2) atom to form a mixture of corner and edge-sharing OLi3YNi2 octahedra. The corner-sharing octahedral tilt angles range from 0-10°.
Li3Y(NiO3)2 crystallizes in the monoclinic C2 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form LiO6 octahedra that share  a cornercorner with one Y(1)O6 octahedra,  a cornercorner with one Y(2)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(2)O6 octahedra,  a cornercorner with one Ni(3)O6 octahedra,  a cornercorner with one Ni(4)O6 octahedra,  an edgeedge with one Y(1)O6 octahedra,  an edgeedge with one Y(2)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra,  an edgeedge with one Ni(3)O6 octahedra, and  an edgeedge with one Ni(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-13°. The Li(1)-O(1) bond length is 2.01 Å. The Li(1)-O(2) bond length is 2.00 Å. The Li(1)-O(3) bond length is 2.23 Å. The Li(1)-O(4) bond length is 2.41 Å. The Li(1)-O(5) bond length is 2.43 Å. The Li(1)-O(6) bond length is 2.24 Å. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one O(1), one O(3), one O(4), one O(5), and one O(6) atom. The Li(2)-O(1) bond length is 2.36 Å. The Li(2)-O(3) bond length is 2.00 Å. The Li(2)-O(4) bond length is 1.96 Å. The Li(2)-O(5) bond length is 2.07 Å. The Li(2)-O(6) bond length is 2.38 Å. In the third Li site, Li(3) is bonded in a 5-coordinate geometry to one O(2), one O(3), one O(4), one O(5), and one O(6) atom. The Li(3)-O(2) bond length is 2.36 Å. The Li(3)-O(3) bond length is 2.38 Å. The Li(3)-O(4) bond length is 2.07 Å. The Li(3)-O(5) bond length is 1.96 Å. The Li(3)-O(6) bond length is 1.99 Å. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms to form YO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with three equivalent Ni(3)O6 octahedra, and edges with three equivalent Ni(4)O6 octahedra. The corner-sharing octahedral tilt angles are 13°. Both Y(1)-O(2) bond lengths are 2.25 Å. Both Y(1)-O(3) bond lengths are 2.25 Å. Both Y(1)-O(5) bond lengths are 2.25 Å. In the second Y site, Y(2) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(6) atoms to form YO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with three equivalent Ni(1)O6 octahedra, and edges with three equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles are 13°. Both Y(2)-O(1) bond lengths are 2.25 Å. Both Y(2)-O(4) bond lengths are 2.25 Å. Both Y(2)-O(6) bond lengths are 2.25 Å. There are four inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(6) atoms to form NiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with three equivalent Y(2)O6 octahedra, and edges with three equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles are 10°. Both Ni(1)-O(1) bond lengths are 2.14 Å. Both Ni(1)-O(4) bond lengths are 2.10 Å. Both Ni(1)-O(6) bond lengths are 2.16 Å. In the second Ni site, Ni(2) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(6) atoms to form NiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with three equivalent Y(2)O6 octahedra, and edges with three equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles are 3°. Both Ni(2)-O(1) bond lengths are 1.94 Å. Both Ni(2)-O(4) bond lengths are 1.94 Å. Both Ni(2)-O(6) bond lengths are 1.95 Å. In the third Ni site, Ni(3) 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(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with three equivalent Y(1)O6 octahedra, and edges with three equivalent Ni(4)O6 octahedra. The corner-sharing octahedral tilt angles are 3°. Both Ni(3)-O(2) bond lengths are 1.94 Å. Both Ni(3)-O(3) bond lengths are 1.95 Å. Both Ni(3)-O(5) bond lengths are 1.94 Å. In the fourth Ni site, Ni(4) 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(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with three equivalent Y(1)O6 octahedra, and edges with three equivalent Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles are 9°. Both Ni(4)-O(2) bond lengths are 2.14 Å. Both Ni(4)-O(3) bond lengths are 2.15 Å. Both Ni(4)-O(5) bond lengths are 2.10 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Li(1), one Li(2), one Y(2), one Ni(1), and one Ni(2) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Li(1), one Li(3), one Y(1), one Ni(3), and one Ni(4) atom. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Li(3), one Y(1), one Ni(3), and one Ni(4) atom to form a mixture of corner and edge-sharing OLi3YNi2 octahedra. The corner-sharing octahedral tilt angles range from 0-10°. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Li(3), one Y(2), one Ni(1), and one Ni(2) atom to form a mixture of distorted corner and edge-sharing OLi3YNi2 octahedra. The corner-sharing octahedral tilt angles range from 0-11°. In the fifth O site, O(5) is bonded to one Li(1), one Li(2), one Li(3), one Y(1), one Ni(3), and one Ni(4) atom to form a mixture of distorted corner and edge-sharing OLi3YNi2 octahedra. The corner-sharing octahedral tilt angles range from 0-12°. In the sixth O site, O(6) is bonded to one Li(1), one Li(2), one Li(3), one Y(2), one Ni(1), and one Ni(2) atom to form a mixture of corner and edge-sharing OLi3YNi2 octahedra. The corner-sharing octahedral tilt angles range from 0-10°.