Nd4NiCuO8 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Amm2 space group. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 9-coordinate geometry to one O(3), four equivalent O(2), and four equivalent O(4) atoms. In the second Nd site, Nd(2) is bonded in a 9-coordinate geometry to one O(4), four equivalent O(1), and four equivalent O(3) atoms. Ni(1) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 3°. Cu(1) is bonded to two equivalent O(4) and four equivalent O(2) atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are four inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Nd(2) and two equivalent Ni(1) atoms to form a mixture of distorted face, corner, and edge-sharing ONd4Ni2 octahedra. The corner-sharing octahedral tilt angles are 3°. In the second O site, O(2) is bonded to four equivalent Nd(1) and two equivalent Cu(1) atoms to form a mixture of distorted face, corner, and edge-sharing ONd4Cu2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the third O site, O(3) is bonded in a 6-coordinate geometry to one Nd(1), four equivalent Nd(2), and one Ni(1) atom. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to one Nd(2), four equivalent Nd(1), and one Cu(1) atom.
Nd4NiCuO8 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Amm2 space group. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 9-coordinate geometry to one O(3), four equivalent O(2), and four equivalent O(4) atoms. The Nd(1)-O(3) bond length is 2.33 Å. There are two shorter (2.59 Å) and two longer (2.61 Å) Nd(1)-O(2) bond lengths. There are a spread of Nd(1)-O(4) bond distances ranging from 2.48-3.10 Å. In the second Nd site, Nd(2) is bonded in a 9-coordinate geometry to one O(4), four equivalent O(1), and four equivalent O(3) atoms. The Nd(2)-O(4) bond length is 2.28 Å. There are two shorter (2.55 Å) and two longer (2.56 Å) Nd(2)-O(1) bond lengths. There are a spread of Nd(2)-O(3) bond distances ranging from 2.58-2.98 Å. Ni(1) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 3°. Both Ni(1)-O(3) bond lengths are 2.24 Å. There are two shorter (1.91 Å) and two longer (1.92 Å) Ni(1)-O(1) bond lengths. Cu(1) is bonded to two equivalent O(4) and four equivalent O(2) atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 1°. Both Cu(1)-O(4) bond lengths are 2.38 Å. There are two shorter (1.91 Å) and two longer (1.92 Å) Cu(1)-O(2) bond lengths. There are four inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Nd(2) and two equivalent Ni(1) atoms to form a mixture of distorted face, corner, and edge-sharing ONd4Ni2 octahedra. The corner-sharing octahedral tilt angles are 3°. In the second O site, O(2) is bonded to four equivalent Nd(1) and two equivalent Cu(1) atoms to form a mixture of distorted face, corner, and edge-sharing ONd4Cu2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the third O site, O(3) is bonded in a 6-coordinate geometry to one Nd(1), four equivalent Nd(2), and one Ni(1) atom. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to one Nd(2), four equivalent Nd(1), and one Cu(1) atom.