NaNd3Ti3MnO12 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1 space group. Na(1) is bonded in a 7-coordinate geometry to one O(2), one O(3), one O(5), one O(8), one O(9), and two equivalent O(11) atoms. There are three inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 6-coordinate geometry to one O(1), one O(10), one O(12), one O(4), one O(6), and one O(7) atom. In the second Nd site, Nd(2) is bonded in a 5-coordinate geometry to one O(11), one O(3), one O(5), one O(8), and one O(9) atom. In the third Nd site, Nd(3) is bonded in a 6-coordinate geometry to one O(1), one O(10), one O(12), one O(4), one O(6), and one O(7) atom. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(11), one O(2), two equivalent O(5), and two equivalent O(9) atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 18-29°. In the second Ti site, Ti(2) is bonded to one O(1), one O(10), one O(11), one O(3), one O(7), and one O(8) atom to form TiO6 octahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Mn(1)O6 octahedra, and corners with four equivalent Ti(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-29°. In the third Ti site, Ti(3) is bonded to one O(10), one O(12), one O(2), one O(3), one O(7), and one O(8) atom to form TiO6 octahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Mn(1)O6 octahedra, and corners with four equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-30°. Mn(1) is bonded to one O(1), one O(12), two equivalent O(4), and two equivalent O(6) atoms to form MnO6 octahedra that share  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Ti(3)O6 octahedra, and corners with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-30°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Nd(1), one Nd(3), one Ti(2), and one Mn(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Na(1), one Ti(1), and one Ti(3) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Na(1), one Nd(2), one Ti(2), and one Ti(3) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Nd(1), one Nd(3), and two equivalent Mn(1) atoms. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Na(1), one Nd(2), and two equivalent Ti(1) atoms. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Nd(1), one Nd(3), and two equivalent Mn(1) atoms. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Nd(1), one Nd(3), one Ti(2), and one Ti(3) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Na(1), one Nd(2), one Ti(2), and one Ti(3) atom. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Na(1), one Nd(2), and two equivalent Ti(1) atoms. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Nd(1), one Nd(3), one Ti(2), and one Ti(3) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to two equivalent Na(1), one Nd(2), one Ti(1), and one Ti(2) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Nd(1), one Nd(3), one Ti(3), and one Mn(1) atom.
NaNd3Ti3MnO12 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1 space group. Na(1) is bonded in a 7-coordinate geometry to one O(2), one O(3), one O(5), one O(8), one O(9), and two equivalent O(11) atoms. The Na(1)-O(2) bond length is 2.41 Å. The Na(1)-O(3) bond length is 2.52 Å. The Na(1)-O(5) bond length is 2.54 Å. The Na(1)-O(8) bond length is 2.60 Å. The Na(1)-O(9) bond length is 2.50 Å. There is one shorter (2.81 Å) and one longer (2.82 Å) Na(1)-O(11) bond length. There are three inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 6-coordinate geometry to one O(1), one O(10), one O(12), one O(4), one O(6), and one O(7) atom. The Nd(1)-O(1) bond length is 2.70 Å. The Nd(1)-O(10) bond length is 2.46 Å. The Nd(1)-O(12) bond length is 2.34 Å. The Nd(1)-O(4) bond length is 2.38 Å. The Nd(1)-O(6) bond length is 2.44 Å. The Nd(1)-O(7) bond length is 2.46 Å. In the second Nd site, Nd(2) is bonded in a 5-coordinate geometry to one O(11), one O(3), one O(5), one O(8), and one O(9) atom. The Nd(2)-O(11) bond length is 2.36 Å. The Nd(2)-O(3) bond length is 2.49 Å. The Nd(2)-O(5) bond length is 2.44 Å. The Nd(2)-O(8) bond length is 2.45 Å. The Nd(2)-O(9) bond length is 2.44 Å. In the third Nd site, Nd(3) is bonded in a 6-coordinate geometry to one O(1), one O(10), one O(12), one O(4), one O(6), and one O(7) atom. The Nd(3)-O(1) bond length is 2.34 Å. The Nd(3)-O(10) bond length is 2.46 Å. The Nd(3)-O(12) bond length is 2.70 Å. The Nd(3)-O(4) bond length is 2.45 Å. The Nd(3)-O(6) bond length is 2.39 Å. The Nd(3)-O(7) bond length is 2.47 Å. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(11), one O(2), two equivalent O(5), and two equivalent O(9) atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 18-29°. The Ti(1)-O(11) bond length is 2.02 Å. The Ti(1)-O(2) bond length is 1.98 Å. There is one shorter (1.97 Å) and one longer (1.98 Å) Ti(1)-O(5) bond length. There is one shorter (1.98 Å) and one longer (1.99 Å) Ti(1)-O(9) bond length. In the second Ti site, Ti(2) is bonded to one O(1), one O(10), one O(11), one O(3), one O(7), and one O(8) atom to form TiO6 octahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Mn(1)O6 octahedra, and corners with four equivalent Ti(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-29°. The Ti(2)-O(1) bond length is 1.93 Å. The Ti(2)-O(10) bond length is 2.02 Å. The Ti(2)-O(11) bond length is 1.98 Å. The Ti(2)-O(3) bond length is 1.98 Å. The Ti(2)-O(7) bond length is 2.05 Å. The Ti(2)-O(8) bond length is 1.95 Å. In the third Ti site, Ti(3) is bonded to one O(10), one O(12), one O(2), one O(3), one O(7), and one O(8) atom to form TiO6 octahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Mn(1)O6 octahedra, and corners with four equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-30°. The Ti(3)-O(10) bond length is 2.05 Å. The Ti(3)-O(12) bond length is 1.94 Å. The Ti(3)-O(2) bond length is 1.96 Å. The Ti(3)-O(3) bond length is 1.94 Å. The Ti(3)-O(7) bond length is 2.03 Å. The Ti(3)-O(8) bond length is 1.98 Å. Mn(1) is bonded to one O(1), one O(12), two equivalent O(4), and two equivalent O(6) atoms to form MnO6 octahedra that share  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Ti(3)O6 octahedra, and corners with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-30°. The Mn(1)-O(1) bond length is 2.20 Å. The Mn(1)-O(12) bond length is 2.21 Å. Both Mn(1)-O(4) bond lengths are 2.01 Å. Both Mn(1)-O(6) bond lengths are 2.01 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Nd(1), one Nd(3), one Ti(2), and one Mn(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Na(1), one Ti(1), and one Ti(3) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Na(1), one Nd(2), one Ti(2), and one Ti(3) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Nd(1), one Nd(3), and two equivalent Mn(1) atoms. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Na(1), one Nd(2), and two equivalent Ti(1) atoms. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Nd(1), one Nd(3), and two equivalent Mn(1) atoms. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Nd(1), one Nd(3), one Ti(2), and one Ti(3) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Na(1), one Nd(2), one Ti(2), and one Ti(3) atom. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Na(1), one Nd(2), and two equivalent Ti(1) atoms. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Nd(1), one Nd(3), one Ti(2), and one Ti(3) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to two equivalent Na(1), one Nd(2), one Ti(1), and one Ti(2) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Nd(1), one Nd(3), one Ti(3), and one Mn(1) atom.