Nd4Mn(NiO4)3 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 8-coordinate geometry to one O(1), one O(3), one O(5), one O(6), two equivalent O(2), and two equivalent O(4) atoms. In the second Nd site, Nd(2) is bonded in a 8-coordinate geometry to one O(2), one O(4), one O(5), one O(6), two equivalent O(1), and two equivalent O(3) atoms. Mn(1) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form MnO6 octahedra that share corners with two equivalent Ni(2)O6 octahedra and corners with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-27°. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(6) atoms to form NiO6 octahedra that share corners with two equivalent Ni(3)O6 octahedra and corners with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-27°. In the second Ni site, Ni(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms to form NiO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra and corners with four equivalent Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles are 26°. In the third Ni site, Ni(3) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(6) atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 26-27°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Nd(1), two equivalent Nd(2), one Mn(1), and one Ni(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Nd(2), two equivalent Nd(1), one Ni(2), and one Ni(3) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Nd(1), two equivalent Nd(2), one Ni(2), and one Ni(3) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Nd(2), two equivalent Nd(1), one Mn(1), and one Ni(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Nd(1), one Nd(2), one Mn(1), and one Ni(2) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Nd(1), one Nd(2), one Ni(1), and one Ni(3) atom.
Nd4Mn(NiO4)3 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 8-coordinate geometry to one O(1), one O(3), one O(5), one O(6), two equivalent O(2), and two equivalent O(4) atoms. The Nd(1)-O(1) bond length is 2.59 Å. The Nd(1)-O(3) bond length is 2.55 Å. The Nd(1)-O(5) bond length is 2.46 Å. The Nd(1)-O(6) bond length is 2.36 Å. There is one shorter (2.40 Å) and one longer (2.71 Å) Nd(1)-O(2) bond length. There is one shorter (2.41 Å) and one longer (2.74 Å) Nd(1)-O(4) bond length. In the second Nd site, Nd(2) is bonded in a 8-coordinate geometry to one O(2), one O(4), one O(5), one O(6), two equivalent O(1), and two equivalent O(3) atoms. The Nd(2)-O(2) bond length is 2.55 Å. The Nd(2)-O(4) bond length is 2.58 Å. The Nd(2)-O(5) bond length is 2.37 Å. The Nd(2)-O(6) bond length is 2.44 Å. There is one shorter (2.41 Å) and one longer (2.74 Å) Nd(2)-O(1) bond length. There is one shorter (2.41 Å) and one longer (2.70 Å) Nd(2)-O(3) bond length. Mn(1) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form MnO6 octahedra that share corners with two equivalent Ni(2)O6 octahedra and corners with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-27°. Both Mn(1)-O(1) bond lengths are 1.93 Å. Both Mn(1)-O(4) bond lengths are 1.94 Å. Both Mn(1)-O(5) bond lengths are 1.93 Å. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(6) atoms to form NiO6 octahedra that share corners with two equivalent Ni(3)O6 octahedra and corners with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-27°. Both Ni(1)-O(1) bond lengths are 2.06 Å. Both Ni(1)-O(4) bond lengths are 2.05 Å. Both Ni(1)-O(6) bond lengths are 2.03 Å. In the second Ni site, Ni(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms to form NiO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra and corners with four equivalent Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles are 26°. Both Ni(2)-O(2) bond lengths are 2.04 Å. Both Ni(2)-O(3) bond lengths are 2.03 Å. Both Ni(2)-O(5) bond lengths are 2.03 Å. In the third Ni site, Ni(3) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(6) atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 26-27°. Both Ni(3)-O(2) bond lengths are 1.94 Å. Both Ni(3)-O(3) bond lengths are 1.96 Å. Both Ni(3)-O(6) bond lengths are 1.94 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Nd(1), two equivalent Nd(2), one Mn(1), and one Ni(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Nd(2), two equivalent Nd(1), one Ni(2), and one Ni(3) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Nd(1), two equivalent Nd(2), one Ni(2), and one Ni(3) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Nd(2), two equivalent Nd(1), one Mn(1), and one Ni(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Nd(1), one Nd(2), one Mn(1), and one Ni(2) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Nd(1), one Nd(2), one Ni(1), and one Ni(3) atom.