Li3Y(NiO3)2 is Caswellsilverite-derived structured and crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form distorted LiO6 octahedra that share corners with two equivalent Y(1)O6 octahedra, corners with four equivalent Ni(1)O6 octahedra, edges with two equivalent Y(1)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-13°. In the second Li site, Li(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with two equivalent Y(1)O6 octahedra, corners with four equivalent Ni(1)O6 octahedra, edges with two equivalent Y(1)O6 octahedra, edges with four equivalent Ni(1)O6 octahedra, and edges with six equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-10°. Y(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form YO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with six equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-13°. Ni(1) is bonded to two equivalent O(1) and four equivalent O(2) 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(2)O6 octahedra, edges with three equivalent Y(1)O6 octahedra, edges with three equivalent Ni(1)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-7°. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), two equivalent Li(1), one Y(1), and two equivalent Ni(1) atoms to form a mixture of edge and corner-sharing OLi3YNi2 octahedra. The corner-sharing octahedral tilt angles range from 0-11°. In the second O site, O(2) is bonded to one Li(2), two equivalent Li(1), one Y(1), and two equivalent Ni(1) atoms to form a mixture of edge and corner-sharing OLi3YNi2 octahedra. The corner-sharing octahedral tilt angles range from 0-11°.
Li3Y(NiO3)2 is Caswellsilverite-derived structured and crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form distorted LiO6 octahedra that share corners with two equivalent Y(1)O6 octahedra, corners with four equivalent Ni(1)O6 octahedra, edges with two equivalent Y(1)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-13°. Both Li(1)-O(1) bond lengths are 2.48 Å. There are two shorter (1.97 Å) and two longer (2.22 Å) Li(1)-O(2) bond lengths. In the second Li site, Li(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with two equivalent Y(1)O6 octahedra, corners with four equivalent Ni(1)O6 octahedra, edges with two equivalent Y(1)O6 octahedra, edges with four equivalent Ni(1)O6 octahedra, and edges with six equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-10°. Both Li(2)-O(1) bond lengths are 1.99 Å. All Li(2)-O(2) bond lengths are 2.31 Å. Y(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form YO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with six equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-13°. Both Y(1)-O(1) bond lengths are 2.25 Å. All Y(1)-O(2) bond lengths are 2.26 Å. Ni(1) is bonded to two equivalent O(1) and four equivalent O(2) 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(2)O6 octahedra, edges with three equivalent Y(1)O6 octahedra, edges with three equivalent Ni(1)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-7°. Both Ni(1)-O(1) bond lengths are 2.06 Å. There are two shorter (2.02 Å) and two longer (2.07 Å) Ni(1)-O(2) bond lengths. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), two equivalent Li(1), one Y(1), and two equivalent Ni(1) atoms to form a mixture of edge and corner-sharing OLi3YNi2 octahedra. The corner-sharing octahedral tilt angles range from 0-11°. In the second O site, O(2) is bonded to one Li(2), two equivalent Li(1), one Y(1), and two equivalent Ni(1) atoms to form a mixture of edge and corner-sharing OLi3YNi2 octahedra. The corner-sharing octahedral tilt angles range from 0-11°.