Li2NiBiO4 is alpha Po-derived structured and crystallizes in the tetragonal I-4m2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two O(1,1) and four O(2,2) atoms to form LiO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, edges with four equivalent Ni(1)O6 octahedra, and edges with four equivalent Bi(1)O6 octahedra. The corner-sharing octahedra are not tilted. In the second Li site, Li(2) is bonded to two O(2,2) and four O(1,1) atoms to form LiO6 octahedra that share corners with two equivalent Bi(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, edges with four equivalent Ni(1)O6 octahedra, and edges with four equivalent Bi(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. Ni(1) is bonded to two equivalent O(1) and four O(2,2) atoms to form NiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Ni(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Bi(1)O6 octahedra. The corner-sharing octahedra are not tilted. Bi(1) is bonded to two O(2,2) and four O(1,1) atoms to form BiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Bi(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(2), one Ni(1), and two equivalent Bi(1) atoms to form OLi3NiBi2 octahedra that share corners with six equivalent O(1)Li3NiBi2 octahedra; edges with four equivalent O(1)Li3NiBi2 octahedra; and edges with eight O(2,2,2,2)Li3Ni2Bi octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the second O site, O(2) is bonded to one Li(2), two equivalent Li(1), two equivalent Ni(1), and one Bi(1) atom to form OLi3Ni2Bi octahedra that share corners with six O(2,2)Li3Ni2Bi octahedra; edges with four equivalent O(2)Li3Ni2Bi octahedra; and edges with eight O(1,1)Li3NiBi2 octahedra. The corner-sharing octahedra are not tilted. In the third O site, O(2) is bonded to one Li(2), two equivalent Li(1), two equivalent Ni(1), and one Bi(1) atom to form OLi3Ni2Bi octahedra that share corners with six O(2,2)Li3Ni2Bi octahedra; edges with four equivalent O(2)Li3Ni2Bi octahedra; and edges with eight O(1,1)Li3NiBi2 octahedra. The corner-sharing octahedra are not tilted. In the fourth O site, O(1) is bonded to one Li(1), two equivalent Li(2), one Ni(1), and two equivalent Bi(1) atoms to form OLi3NiBi2 octahedra that share corners with six O(1,1)Li3NiBi2 octahedra; edges with four equivalent O(1)Li3NiBi2 octahedra; and edges with eight O(2,2,2,2)Li3Ni2Bi octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the fifth O site, O(2) is bonded to one Li(2), two equivalent Li(1), two equivalent Ni(1), and one Bi(1) atom to form OLi3Ni2Bi octahedra that share corners with six O(2,2)Li3Ni2Bi octahedra; edges with four equivalent O(2)Li3Ni2Bi octahedra; and edges with eight O(1,1)Li3NiBi2 octahedra. The corner-sharing octahedra are not tilted. In the sixth O site, O(2) is bonded to one Li(2), two equivalent Li(1), two equivalent Ni(1), and one Bi(1) atom to form OLi3Ni2Bi octahedra that share corners with six O(2,2)Li3Ni2Bi octahedra; edges with four equivalent O(2)Li3Ni2Bi octahedra; and edges with eight O(1,1)Li3NiBi2 octahedra. The corner-sharing octahedra are not tilted.
Li2NiBiO4 is alpha Po-derived structured and crystallizes in the tetragonal I-4m2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two O(1,1) and four O(2,2) atoms to form LiO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, edges with four equivalent Ni(1)O6 octahedra, and edges with four equivalent Bi(1)O6 octahedra. The corner-sharing octahedra are not tilted. Both Li(1)-O(1,1) bond lengths are 2.38 Å. All Li(1)-O(2,2) bond lengths are 2.21 Å. In the second Li site, Li(2) is bonded to two O(2,2) and four O(1,1) atoms to form LiO6 octahedra that share corners with two equivalent Bi(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, edges with four equivalent Ni(1)O6 octahedra, and edges with four equivalent Bi(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. Both Li(2)-O(2,2) bond lengths are 2.24 Å. All Li(2)-O(1,1) bond lengths are 2.22 Å. Ni(1) is bonded to two equivalent O(1) and four O(2,2) atoms to form NiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Ni(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Bi(1)O6 octahedra. The corner-sharing octahedra are not tilted. Both Ni(1)-O(1) bond lengths are 2.09 Å. All Ni(1)-O(2,2) bond lengths are 2.21 Å. Bi(1) is bonded to two O(2,2) and four O(1,1) atoms to form BiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Bi(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. Both Bi(1)-O(2,2) bond lengths are 2.23 Å. All Bi(1)-O(1,1) bond lengths are 2.22 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(2), one Ni(1), and two equivalent Bi(1) atoms to form OLi3NiBi2 octahedra that share corners with six equivalent O(1)Li3NiBi2 octahedra; edges with four equivalent O(1)Li3NiBi2 octahedra; and edges with eight O(2,2,2,2)Li3Ni2Bi octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the second O site, O(2) is bonded to one Li(2), two equivalent Li(1), two equivalent Ni(1), and one Bi(1) atom to form OLi3Ni2Bi octahedra that share corners with six O(2,2)Li3Ni2Bi octahedra; edges with four equivalent O(2)Li3Ni2Bi octahedra; and edges with eight O(1,1)Li3NiBi2 octahedra. The corner-sharing octahedra are not tilted. The O(2)-Bi(1) bond length is 2.23 Å. In the third O site, O(2) is bonded to one Li(2), two equivalent Li(1), two equivalent Ni(1), and one Bi(1) atom to form OLi3Ni2Bi octahedra that share corners with six O(2,2)Li3Ni2Bi octahedra; edges with four equivalent O(2)Li3Ni2Bi octahedra; and edges with eight O(1,1)Li3NiBi2 octahedra. The corner-sharing octahedra are not tilted. The O(2)-Li(2) bond length is 2.24 Å. In the fourth O site, O(1) is bonded to one Li(1), two equivalent Li(2), one Ni(1), and two equivalent Bi(1) atoms to form OLi3NiBi2 octahedra that share corners with six O(1,1)Li3NiBi2 octahedra; edges with four equivalent O(1)Li3NiBi2 octahedra; and edges with eight O(2,2,2,2)Li3Ni2Bi octahedra. The corner-sharing octahedral tilt angles range from 0-7°. The O(1)-Ni(1) bond length is 2.09 Å. In the fifth O site, O(2) is bonded to one Li(2), two equivalent Li(1), two equivalent Ni(1), and one Bi(1) atom to form OLi3Ni2Bi octahedra that share corners with six O(2,2)Li3Ni2Bi octahedra; edges with four equivalent O(2)Li3Ni2Bi octahedra; and edges with eight O(1,1)Li3NiBi2 octahedra. The corner-sharing octahedra are not tilted. The O(2)-Li(2) bond length is 2.24 Å. Both O(2)-Li(1) bond lengths are 2.21 Å. Both O(2)-Ni(1) bond lengths are 2.21 Å. In the sixth O site, O(2) is bonded to one Li(2), two equivalent Li(1), two equivalent Ni(1), and one Bi(1) atom to form OLi3Ni2Bi octahedra that share corners with six O(2,2)Li3Ni2Bi octahedra; edges with four equivalent O(2)Li3Ni2Bi octahedra; and edges with eight O(1,1)Li3NiBi2 octahedra. The corner-sharing octahedra are not tilted. Both O(2)-Li(1) bond lengths are 2.21 Å. Both O(2)-Ni(1) bond lengths are 2.21 Å. The O(2)-Bi(1) bond length is 2.23 Å.