Nd2NiO4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. Nd(1) is bonded in a 9-coordinate geometry to four equivalent O(1) and five equivalent O(2) atoms. Ni(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent O sites. In the first O site, O(2) is bonded in a 6-coordinate geometry to five equivalent Nd(1) and one Ni(1) atom. In the second O site, O(1) is bonded to four equivalent Nd(1) and two equivalent Ni(1) atoms to form a mixture of edge, face, and corner-sharing ONd4Ni2 octahedra. The corner-sharing octahedra are not tilted.
Nd2NiO4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. Nd(1) is bonded in a 9-coordinate geometry to four equivalent O(1) and five equivalent O(2) atoms. All Nd(1)-O(1) bond lengths are 2.55 Å. There is one shorter (2.29 Å) and four longer (2.78 Å) Nd(1)-O(2) bond lengths. Ni(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedra are not tilted. Both Ni(1)-O(2) bond lengths are 2.20 Å. All Ni(1)-O(1) bond lengths are 1.93 Å. There are two inequivalent O sites. In the first O site, O(2) is bonded in a 6-coordinate geometry to five equivalent Nd(1) and one Ni(1) atom. In the second O site, O(1) is bonded to four equivalent Nd(1) and two equivalent Ni(1) atoms to form a mixture of edge, face, and corner-sharing ONd4Ni2 octahedra. The corner-sharing octahedra are not tilted.