CaNd2Ti2Mn2O12 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. Ca(1) is bonded in a 8-coordinate geometry to one O(10), one O(11), one O(12), one O(2), one O(3), one O(4), one O(5), and one O(7) atom. 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(10), one O(11), one O(2), one O(3), one O(6), one O(8), and one O(9) atom. In the second Nd site, Nd(2) is bonded in a 8-coordinate geometry to one O(12), one O(2), one O(3), one O(4), one O(5), one O(7), one O(8), and one O(9) atom. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(11), one O(12), one O(2), one O(4), and one O(9) atom to form TiO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra and corners with four equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 13-29°. In the second Ti site, Ti(2) is bonded to one O(10), one O(3), one O(5), one O(6), one O(7), and one O(8) atom to form TiO6 octahedra that share corners with two equivalent Mn(2)O6 octahedra and corners with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 17-27°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(10), one O(12), one O(3), one O(5), and one O(8) atom to form MnO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra and corners with four equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 17-27°. In the second Mn site, Mn(2) is bonded to one O(11), one O(2), one O(4), one O(6), one O(7), and one O(9) atom to form MnO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra and corners with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 13-29°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Nd(1), one Ti(1), and one Mn(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Ca(1), one Nd(1), one Nd(2), one Ti(1), and one Mn(2) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Ca(1), one Nd(1), one Nd(2), one Ti(2), and one Mn(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Ca(1), one Nd(2), one Ti(1), and one Mn(2) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Ca(1), one Nd(2), one Ti(2), and one Mn(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Nd(1), one Ti(2), and one Mn(2) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Ca(1), one Nd(2), one Ti(2), and one Mn(2) atom. In the eighth O site, O(8) is bonded in a 2-coordinate geometry to one Nd(1), one Nd(2), one Ti(2), and one Mn(1) atom. In the ninth O site, O(9) is bonded in a 2-coordinate geometry to one Nd(1), one Nd(2), one Ti(1), and one Mn(2) atom. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Ca(1), one Nd(1), one Ti(2), and one Mn(1) atom. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one Ca(1), one Nd(1), one Ti(1), and one Mn(2) atom. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Ca(1), one Nd(2), one Ti(1), and one Mn(1) atom.
CaNd2Ti2Mn2O12 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. Ca(1) is bonded in a 8-coordinate geometry to one O(10), one O(11), one O(12), one O(2), one O(3), one O(4), one O(5), and one O(7) atom. The Ca(1)-O(10) bond length is 2.55 Å. The Ca(1)-O(11) bond length is 2.56 Å. The Ca(1)-O(12) bond length is 2.50 Å. The Ca(1)-O(2) bond length is 2.41 Å. The Ca(1)-O(3) bond length is 2.42 Å. The Ca(1)-O(4) bond length is 2.53 Å. The Ca(1)-O(5) bond length is 2.53 Å. The Ca(1)-O(7) bond length is 2.37 Å. 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(10), one O(11), one O(2), one O(3), one O(6), one O(8), and one O(9) atom. The Nd(1)-O(1) bond length is 2.48 Å. The Nd(1)-O(10) bond length is 2.43 Å. The Nd(1)-O(11) bond length is 2.42 Å. The Nd(1)-O(2) bond length is 2.68 Å. The Nd(1)-O(3) bond length is 2.66 Å. The Nd(1)-O(6) bond length is 2.41 Å. The Nd(1)-O(8) bond length is 2.55 Å. The Nd(1)-O(9) bond length is 2.56 Å. In the second Nd site, Nd(2) is bonded in a 8-coordinate geometry to one O(12), one O(2), one O(3), one O(4), one O(5), one O(7), one O(8), and one O(9) atom. The Nd(2)-O(12) bond length is 2.38 Å. The Nd(2)-O(2) bond length is 2.55 Å. The Nd(2)-O(3) bond length is 2.56 Å. The Nd(2)-O(4) bond length is 2.41 Å. The Nd(2)-O(5) bond length is 2.42 Å. The Nd(2)-O(7) bond length is 2.45 Å. The Nd(2)-O(8) bond length is 2.67 Å. The Nd(2)-O(9) bond length is 2.68 Å. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(11), one O(12), one O(2), one O(4), and one O(9) atom to form TiO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra and corners with four equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 13-29°. The Ti(1)-O(1) bond length is 1.86 Å. The Ti(1)-O(11) bond length is 1.91 Å. The Ti(1)-O(12) bond length is 2.10 Å. The Ti(1)-O(2) bond length is 2.07 Å. The Ti(1)-O(4) bond length is 1.99 Å. The Ti(1)-O(9) bond length is 1.92 Å. In the second Ti site, Ti(2) is bonded to one O(10), one O(3), one O(5), one O(6), one O(7), and one O(8) atom to form TiO6 octahedra that share corners with two equivalent Mn(2)O6 octahedra and corners with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 17-27°. The Ti(2)-O(10) bond length is 1.92 Å. The Ti(2)-O(3) bond length is 2.04 Å. The Ti(2)-O(5) bond length is 1.92 Å. The Ti(2)-O(6) bond length is 1.87 Å. The Ti(2)-O(7) bond length is 2.09 Å. The Ti(2)-O(8) bond length is 2.01 Å. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(10), one O(12), one O(3), one O(5), and one O(8) atom to form MnO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra and corners with four equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 17-27°. The Mn(1)-O(1) bond length is 1.93 Å. The Mn(1)-O(10) bond length is 1.93 Å. The Mn(1)-O(12) bond length is 1.92 Å. The Mn(1)-O(3) bond length is 1.95 Å. The Mn(1)-O(5) bond length is 1.95 Å. The Mn(1)-O(8) bond length is 1.90 Å. In the second Mn site, Mn(2) is bonded to one O(11), one O(2), one O(4), one O(6), one O(7), and one O(9) atom to form MnO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra and corners with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 13-29°. The Mn(2)-O(11) bond length is 1.93 Å. The Mn(2)-O(2) bond length is 1.92 Å. The Mn(2)-O(4) bond length is 1.91 Å. The Mn(2)-O(6) bond length is 1.94 Å. The Mn(2)-O(7) bond length is 1.92 Å. The Mn(2)-O(9) bond length is 1.95 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Nd(1), one Ti(1), and one Mn(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Ca(1), one Nd(1), one Nd(2), one Ti(1), and one Mn(2) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Ca(1), one Nd(1), one Nd(2), one Ti(2), and one Mn(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Ca(1), one Nd(2), one Ti(1), and one Mn(2) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Ca(1), one Nd(2), one Ti(2), and one Mn(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Nd(1), one Ti(2), and one Mn(2) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Ca(1), one Nd(2), one Ti(2), and one Mn(2) atom. In the eighth O site, O(8) is bonded in a 2-coordinate geometry to one Nd(1), one Nd(2), one Ti(2), and one Mn(1) atom. In the ninth O site, O(9) is bonded in a 2-coordinate geometry to one Nd(1), one Nd(2), one Ti(1), and one Mn(2) atom. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Ca(1), one Nd(1), one Ti(2), and one Mn(1) atom. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one Ca(1), one Nd(1), one Ti(1), and one Mn(2) atom. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Ca(1), one Nd(2), one Ti(1), and one Mn(1) atom.