Nd2NiO4 crystallizes in the tetragonal P4_2/ncm space group. Nd(1) is bonded in a 7-coordinate geometry to two equivalent O(1), two equivalent O(3), and three equivalent O(2) atoms. Ni(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 0-21°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to four equivalent Nd(1) and two equivalent Ni(1) atoms. In the second O site, O(2) is bonded in a 4-coordinate geometry to three equivalent Nd(1) and one Ni(1) atom. In the third O site, O(3) is bonded to four equivalent Nd(1) and two equivalent Ni(1) atoms to form a mixture of corner and edge-sharing ONd4Ni2 octahedra. The corner-sharing octahedra are not tilted.
Nd2NiO4 crystallizes in the tetragonal P4_2/ncm space group. Nd(1) is bonded in a 7-coordinate geometry to two equivalent O(1), two equivalent O(3), and three equivalent O(2) atoms. There is one shorter (2.47 Å) and one longer (2.74 Å) Nd(1)-O(1) bond length. Both Nd(1)-O(3) bond lengths are 2.58 Å. There is one shorter (2.29 Å) and two longer (2.46 Å) Nd(1)-O(2) bond lengths. Ni(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 0-21°. Both Ni(1)-O(1) bond lengths are 2.00 Å. Both Ni(1)-O(2) bond lengths are 2.23 Å. Both Ni(1)-O(3) bond lengths are 1.97 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to four equivalent Nd(1) and two equivalent Ni(1) atoms. In the second O site, O(2) is bonded in a 4-coordinate geometry to three equivalent Nd(1) and one Ni(1) atom. In the third O site, O(3) is bonded to four equivalent Nd(1) and two equivalent Ni(1) atoms to form a mixture of corner and edge-sharing ONd4Ni2 octahedra. The corner-sharing octahedra are not tilted.