Li5Ni3(SbO5)2 crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) 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(3)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra, corners with four equivalent Li(2)O5 trigonal bipyramids, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, edges with four equivalent Sb(1)O6 octahedra, and edges with two equivalent Li(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 5-8°. In the second Li site, Li(2) is bonded to one O(1), one O(3), one O(4), and two equivalent O(5) atoms to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Li(3)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Sb(1)O6 octahedra, corners with three equivalent Ni(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Sb(1)O6 octahedra, and  an edgeedge with one Li(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 6-86°. In the third Li site, Li(3) is bonded to one O(1), one O(3), one O(4), one O(5), and two equivalent O(2) atoms to form LiO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, corners with three equivalent Sb(1)O6 octahedra,  a cornercorner with one Li(2)O5 trigonal bipyramid,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Sb(1)O6 octahedra, edges with three equivalent Ni(2)O6 octahedra, and edges with two equivalent Li(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 2-14°. There are two 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 distorted NiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, corners with two equivalent Sb(1)O6 octahedra, edges with two equivalent Sb(1)O6 octahedra, edges with four equivalent Li(3)O6 octahedra, edges with four equivalent Ni(2)O6 octahedra, and edges with two equivalent Li(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 2-8°. In the second Ni site, Ni(2) is bonded to one O(4), one O(5), two equivalent O(1), and two equivalent O(2) atoms to form NiO6 octahedra that share  a cornercorner with one Ni(1)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with three equivalent Li(2)O5 trigonal bipyramids,  an edgeedge with one Li(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, edges with three equivalent Li(3)O6 octahedra, edges with three equivalent Sb(1)O6 octahedra, and  an edgeedge with one Li(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 5-11°. Sb(1) is bonded to one O(1), one O(2), one O(4), one O(5), and two equivalent O(3) atoms to form SbO6 octahedra that share  a cornercorner with one Ni(1)O6 octahedra, corners with three equivalent Li(3)O6 octahedra, corners with two equivalent Li(2)O5 trigonal bipyramids,  an edgeedge with one Ni(1)O6 octahedra,  an edgeedge with one Sb(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with three equivalent Ni(2)O6 octahedra, and edges with two equivalent Li(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 2-14°. There are five inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), one Li(3), one Ni(1), two equivalent Ni(2), and one Sb(1) atom to form distorted OLi2Ni3Sb octahedra that share  a cornercorner with one O(1)Li2Ni3Sb octahedra,  a cornercorner with one O(2)Li2Ni3Sb octahedra,  a cornercorner with one O(4)Li3Ni2Sb octahedra, corners with two equivalent O(5)Li4NiSb octahedra, corners with two equivalent O(3)Li3Sb2 square pyramids,  an edgeedge with one O(1)Li2Ni3Sb octahedra, edges with two equivalent O(5)Li4NiSb octahedra, edges with three equivalent O(4)Li3Ni2Sb octahedra, edges with four equivalent O(2)Li2Ni3Sb octahedra, and  an edgeedge with one O(3)Li3Sb2 square pyramid. The corner-sharing octahedral tilt angles range from 0-21°. In the second O site, O(2) is bonded to two equivalent Li(3), one Ni(1), two equivalent Ni(2), and one Sb(1) atom to form OLi2Ni3Sb octahedra that share  a cornercorner with one O(1)Li2Ni3Sb octahedra,  a cornercorner with one O(2)Li2Ni3Sb octahedra,  a cornercorner with one O(4)Li3Ni2Sb octahedra,  a cornercorner with one O(5)Li4NiSb octahedra, corners with two equivalent O(3)Li3Sb2 square pyramids, edges with two equivalent O(2)Li2Ni3Sb octahedra, edges with two equivalent O(5)Li4NiSb octahedra, edges with three equivalent O(4)Li3Ni2Sb octahedra, edges with four equivalent O(1)Li2Ni3Sb octahedra, and  an edgeedge with one O(3)Li3Sb2 square pyramid. The corner-sharing octahedral tilt angles range from 0-4°. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Li(3), and two equivalent Sb(1) atoms to form OLi3Sb2 square pyramids that share corners with two equivalent O(1)Li2Ni3Sb octahedra, corners with two equivalent O(2)Li2Ni3Sb octahedra, corners with three equivalent O(5)Li4NiSb octahedra,  a cornercorner with one O(3)Li3Sb2 square pyramid,  an edgeedge with one O(1)Li2Ni3Sb octahedra,  an edgeedge with one O(2)Li2Ni3Sb octahedra, edges with two equivalent O(5)Li4NiSb octahedra, edges with three equivalent O(4)Li3Ni2Sb octahedra, and  an edgeedge with one O(3)Li3Sb2 square pyramid. The corner-sharing octahedral tilt angles range from 3-84°. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Li(3), one Ni(1), one Ni(2), and one Sb(1) atom to form OLi3Ni2Sb octahedra that share  a cornercorner with one O(1)Li2Ni3Sb octahedra,  a cornercorner with one O(2)Li2Ni3Sb octahedra,  a cornercorner with one O(5)Li4NiSb octahedra, corners with two equivalent O(4)Li3Ni2Sb octahedra, edges with three equivalent O(1)Li2Ni3Sb octahedra, edges with three equivalent O(2)Li2Ni3Sb octahedra, edges with three equivalent O(5)Li4NiSb octahedra, and edges with three equivalent O(3)Li3Sb2 square pyramids. The corner-sharing octahedral tilt angles range from 0-4°. In the fifth O site, O(5) is bonded to one Li(1), one Li(3), two equivalent Li(2), one Ni(2), and one Sb(1) atom to form OLi4NiSb octahedra that share  a cornercorner with one O(2)Li2Ni3Sb octahedra,  a cornercorner with one O(4)Li3Ni2Sb octahedra,  a cornercorner with one O(5)Li4NiSb octahedra, corners with two equivalent O(1)Li2Ni3Sb octahedra, corners with three equivalent O(3)Li3Sb2 square pyramids,  an edgeedge with one O(5)Li4NiSb octahedra, edges with two equivalent O(1)Li2Ni3Sb octahedra, edges with two equivalent O(2)Li2Ni3Sb octahedra, edges with three equivalent O(4)Li3Ni2Sb octahedra, and edges with two equivalent O(3)Li3Sb2 square pyramids. The corner-sharing octahedral tilt angles range from 0-21°.
Li5Ni3(SbO5)2 crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) 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(3)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra, corners with four equivalent Li(2)O5 trigonal bipyramids, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, edges with four equivalent Sb(1)O6 octahedra, and edges with two equivalent Li(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 5-8°. Both Li(1)-O(3) bond lengths are 2.14 Å. Both Li(1)-O(4) bond lengths are 2.12 Å. Both Li(1)-O(5) bond lengths are 2.28 Å. In the second Li site, Li(2) is bonded to one O(1), one O(3), one O(4), and two equivalent O(5) atoms to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Li(3)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Sb(1)O6 octahedra, corners with three equivalent Ni(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Sb(1)O6 octahedra, and  an edgeedge with one Li(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 6-86°. The Li(2)-O(1) bond length is 2.15 Å. The Li(2)-O(3) bond length is 2.24 Å. The Li(2)-O(4) bond length is 2.13 Å. There is one shorter (2.06 Å) and one longer (2.13 Å) Li(2)-O(5) bond length. In the third Li site, Li(3) is bonded to one O(1), one O(3), one O(4), one O(5), and two equivalent O(2) atoms to form LiO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, corners with three equivalent Sb(1)O6 octahedra,  a cornercorner with one Li(2)O5 trigonal bipyramid,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Sb(1)O6 octahedra, edges with three equivalent Ni(2)O6 octahedra, and edges with two equivalent Li(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 2-14°. The Li(3)-O(1) bond length is 2.17 Å. The Li(3)-O(3) bond length is 2.20 Å. The Li(3)-O(4) bond length is 2.20 Å. The Li(3)-O(5) bond length is 2.23 Å. There is one shorter (2.17 Å) and one longer (2.32 Å) Li(3)-O(2) bond length. There are two 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 distorted NiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, corners with two equivalent Sb(1)O6 octahedra, edges with two equivalent Sb(1)O6 octahedra, edges with four equivalent Li(3)O6 octahedra, edges with four equivalent Ni(2)O6 octahedra, and edges with two equivalent Li(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 2-8°. Both Ni(1)-O(1) bond lengths are 2.49 Å. Both Ni(1)-O(2) bond lengths are 2.15 Å. Both Ni(1)-O(4) bond lengths are 2.10 Å. In the second Ni site, Ni(2) is bonded to one O(4), one O(5), two equivalent O(1), and two equivalent O(2) atoms to form NiO6 octahedra that share  a cornercorner with one Ni(1)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with three equivalent Li(2)O5 trigonal bipyramids,  an edgeedge with one Li(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, edges with three equivalent Li(3)O6 octahedra, edges with three equivalent Sb(1)O6 octahedra, and  an edgeedge with one Li(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 5-11°. The Ni(2)-O(4) bond length is 2.16 Å. The Ni(2)-O(5) bond length is 2.10 Å. There is one shorter (2.08 Å) and one longer (2.14 Å) Ni(2)-O(1) bond length. There is one shorter (2.09 Å) and one longer (2.24 Å) Ni(2)-O(2) bond length. Sb(1) is bonded to one O(1), one O(2), one O(4), one O(5), and two equivalent O(3) atoms to form SbO6 octahedra that share  a cornercorner with one Ni(1)O6 octahedra, corners with three equivalent Li(3)O6 octahedra, corners with two equivalent Li(2)O5 trigonal bipyramids,  an edgeedge with one Ni(1)O6 octahedra,  an edgeedge with one Sb(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with three equivalent Ni(2)O6 octahedra, and edges with two equivalent Li(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 2-14°. The Sb(1)-O(1) bond length is 2.00 Å. The Sb(1)-O(2) bond length is 2.02 Å. The Sb(1)-O(4) bond length is 2.03 Å. The Sb(1)-O(5) bond length is 2.00 Å. There is one shorter (2.06 Å) and one longer (2.07 Å) Sb(1)-O(3) bond length. There are five inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), one Li(3), one Ni(1), two equivalent Ni(2), and one Sb(1) atom to form distorted OLi2Ni3Sb octahedra that share  a cornercorner with one O(1)Li2Ni3Sb octahedra,  a cornercorner with one O(2)Li2Ni3Sb octahedra,  a cornercorner with one O(4)Li3Ni2Sb octahedra, corners with two equivalent O(5)Li4NiSb octahedra, corners with two equivalent O(3)Li3Sb2 square pyramids,  an edgeedge with one O(1)Li2Ni3Sb octahedra, edges with two equivalent O(5)Li4NiSb octahedra, edges with three equivalent O(4)Li3Ni2Sb octahedra, edges with four equivalent O(2)Li2Ni3Sb octahedra, and  an edgeedge with one O(3)Li3Sb2 square pyramid. The corner-sharing octahedral tilt angles range from 0-21°. In the second O site, O(2) is bonded to two equivalent Li(3), one Ni(1), two equivalent Ni(2), and one Sb(1) atom to form OLi2Ni3Sb octahedra that share  a cornercorner with one O(1)Li2Ni3Sb octahedra,  a cornercorner with one O(2)Li2Ni3Sb octahedra,  a cornercorner with one O(4)Li3Ni2Sb octahedra,  a cornercorner with one O(5)Li4NiSb octahedra, corners with two equivalent O(3)Li3Sb2 square pyramids, edges with two equivalent O(2)Li2Ni3Sb octahedra, edges with two equivalent O(5)Li4NiSb octahedra, edges with three equivalent O(4)Li3Ni2Sb octahedra, edges with four equivalent O(1)Li2Ni3Sb octahedra, and  an edgeedge with one O(3)Li3Sb2 square pyramid. The corner-sharing octahedral tilt angles range from 0-4°. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Li(3), and two equivalent Sb(1) atoms to form OLi3Sb2 square pyramids that share corners with two equivalent O(1)Li2Ni3Sb octahedra, corners with two equivalent O(2)Li2Ni3Sb octahedra, corners with three equivalent O(5)Li4NiSb octahedra,  a cornercorner with one O(3)Li3Sb2 square pyramid,  an edgeedge with one O(1)Li2Ni3Sb octahedra,  an edgeedge with one O(2)Li2Ni3Sb octahedra, edges with two equivalent O(5)Li4NiSb octahedra, edges with three equivalent O(4)Li3Ni2Sb octahedra, and  an edgeedge with one O(3)Li3Sb2 square pyramid. The corner-sharing octahedral tilt angles range from 3-84°. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Li(3), one Ni(1), one Ni(2), and one Sb(1) atom to form OLi3Ni2Sb octahedra that share  a cornercorner with one O(1)Li2Ni3Sb octahedra,  a cornercorner with one O(2)Li2Ni3Sb octahedra,  a cornercorner with one O(5)Li4NiSb octahedra, corners with two equivalent O(4)Li3Ni2Sb octahedra, edges with three equivalent O(1)Li2Ni3Sb octahedra, edges with three equivalent O(2)Li2Ni3Sb octahedra, edges with three equivalent O(5)Li4NiSb octahedra, and edges with three equivalent O(3)Li3Sb2 square pyramids. The corner-sharing octahedral tilt angles range from 0-4°. In the fifth O site, O(5) is bonded to one Li(1), one Li(3), two equivalent Li(2), one Ni(2), and one Sb(1) atom to form OLi4NiSb octahedra that share  a cornercorner with one O(2)Li2Ni3Sb octahedra,  a cornercorner with one O(4)Li3Ni2Sb octahedra,  a cornercorner with one O(5)Li4NiSb octahedra, corners with two equivalent O(1)Li2Ni3Sb octahedra, corners with three equivalent O(3)Li3Sb2 square pyramids,  an edgeedge with one O(5)Li4NiSb octahedra, edges with two equivalent O(1)Li2Ni3Sb octahedra, edges with two equivalent O(2)Li2Ni3Sb octahedra, edges with three equivalent O(4)Li3Ni2Sb octahedra, and edges with two equivalent O(3)Li3Sb2 square pyramids. The corner-sharing octahedral tilt angles range from 0-21°.