NdMnFeBiO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1 space group. Nd(1) is bonded in a 8-coordinate geometry to one O(3), one O(6), two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms. Mn(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form MnO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-32°. Fe(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form FeO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-32°. Bi(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Mn(1), one Fe(1), and two equivalent Bi(1) atoms to form distorted corner-sharing OMnFeBi2 tetrahedra. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Nd(1), one Mn(1), and one Fe(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Nd(1), one Mn(1), one Fe(1), and two equivalent Bi(1) atoms. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to two equivalent Nd(1), one Mn(1), and one Fe(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to two equivalent Nd(1), one Mn(1), and one Fe(1) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Nd(1), one Mn(1), one Fe(1), and two equivalent Bi(1) atoms.
NdMnFeBiO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1 space group. Nd(1) is bonded in a 8-coordinate geometry to one O(3), one O(6), two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms. The Nd(1)-O(3) bond length is 2.78 Å. The Nd(1)-O(6) bond length is 2.84 Å. There is one shorter (2.35 Å) and one longer (2.44 Å) Nd(1)-O(2) bond length. There is one shorter (2.40 Å) and one longer (2.52 Å) Nd(1)-O(4) bond length. There is one shorter (2.41 Å) and one longer (2.56 Å) Nd(1)-O(5) bond length. Mn(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form MnO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-32°. The Mn(1)-O(1) bond length is 1.96 Å. The Mn(1)-O(2) bond length is 1.95 Å. The Mn(1)-O(3) bond length is 1.98 Å. The Mn(1)-O(4) bond length is 1.94 Å. The Mn(1)-O(5) bond length is 1.96 Å. The Mn(1)-O(6) bond length is 1.96 Å. Fe(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form FeO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-32°. The Fe(1)-O(1) bond length is 2.15 Å. The Fe(1)-O(2) bond length is 2.16 Å. The Fe(1)-O(3) bond length is 2.09 Å. The Fe(1)-O(4) bond length is 2.13 Å. The Fe(1)-O(5) bond length is 2.08 Å. The Fe(1)-O(6) bond length is 2.13 Å. Bi(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms. There is one shorter (2.35 Å) and one longer (2.41 Å) Bi(1)-O(1) bond length. There is one shorter (2.42 Å) and one longer (2.60 Å) Bi(1)-O(3) bond length. There is one shorter (2.43 Å) and one longer (2.52 Å) Bi(1)-O(6) bond length. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Mn(1), one Fe(1), and two equivalent Bi(1) atoms to form distorted corner-sharing OMnFeBi2 tetrahedra. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Nd(1), one Mn(1), and one Fe(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Nd(1), one Mn(1), one Fe(1), and two equivalent Bi(1) atoms. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to two equivalent Nd(1), one Mn(1), and one Fe(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to two equivalent Nd(1), one Mn(1), and one Fe(1) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Nd(1), one Mn(1), one Fe(1), and two equivalent Bi(1) atoms.