Ca3NdMn4O12 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to one O(5), one O(6), two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to one O(7), one O(8), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. In the third Ca site, Ca(3) is bonded in a 8-coordinate geometry to one O(7), one O(8), two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms. Nd(1) is bonded in a 8-coordinate geometry to one O(5), one O(6), two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(6), and one O(8) atom to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 22-27°. In the second Mn site, Mn(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(7) atom to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 23-27°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(3), one Nd(1), one Mn(1), and one Mn(2) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(2), one Nd(1), one Mn(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 Ca(2), one Ca(3), one Mn(1), and one Mn(2) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Ca(2), one Ca(3), one Nd(1), one Mn(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(1), and two equivalent Mn(2) atoms. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Ca(1), one Nd(1), and two equivalent Mn(1) atoms. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Ca(2), one Ca(3), and two equivalent Mn(2) atoms. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Ca(2), one Ca(3), and two equivalent Mn(1) atoms.
Ca3NdMn4O12 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to one O(5), one O(6), two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. The Ca(1)-O(5) bond length is 2.35 Å. The Ca(1)-O(6) bond length is 2.43 Å. Both Ca(1)-O(1) bond lengths are 2.38 Å. Both Ca(1)-O(2) bond lengths are 2.62 Å. Both Ca(1)-O(3) bond lengths are 2.65 Å. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to one O(7), one O(8), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. The Ca(2)-O(7) bond length is 2.43 Å. The Ca(2)-O(8) bond length is 2.35 Å. Both Ca(2)-O(2) bond lengths are 2.66 Å. Both Ca(2)-O(3) bond lengths are 2.63 Å. Both Ca(2)-O(4) bond lengths are 2.37 Å. In the third Ca site, Ca(3) is bonded in a 8-coordinate geometry to one O(7), one O(8), two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms. The Ca(3)-O(7) bond length is 2.34 Å. The Ca(3)-O(8) bond length is 2.42 Å. Both Ca(3)-O(1) bond lengths are 2.73 Å. Both Ca(3)-O(3) bond lengths are 2.35 Å. Both Ca(3)-O(4) bond lengths are 2.68 Å. Nd(1) is bonded in a 8-coordinate geometry to one O(5), one O(6), two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms. The Nd(1)-O(5) bond length is 2.47 Å. The Nd(1)-O(6) bond length is 2.39 Å. Both Nd(1)-O(1) bond lengths are 2.54 Å. Both Nd(1)-O(2) bond lengths are 2.39 Å. Both Nd(1)-O(4) bond lengths are 2.63 Å. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(6), and one O(8) atom to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 22-27°. The Mn(1)-O(1) bond length is 1.98 Å. The Mn(1)-O(2) bond length is 1.97 Å. The Mn(1)-O(3) bond length is 1.96 Å. The Mn(1)-O(4) bond length is 1.96 Å. The Mn(1)-O(6) bond length is 1.99 Å. The Mn(1)-O(8) bond length is 1.94 Å. In the second Mn site, Mn(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(7) atom to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 23-27°. The Mn(2)-O(1) bond length is 1.98 Å. The Mn(2)-O(2) bond length is 1.96 Å. The Mn(2)-O(3) bond length is 1.96 Å. The Mn(2)-O(4) bond length is 1.96 Å. The Mn(2)-O(5) bond length is 1.99 Å. The Mn(2)-O(7) bond length is 1.94 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(3), one Nd(1), one Mn(1), and one Mn(2) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(2), one Nd(1), one Mn(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 Ca(2), one Ca(3), one Mn(1), and one Mn(2) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Ca(2), one Ca(3), one Nd(1), one Mn(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(1), and two equivalent Mn(2) atoms. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Ca(1), one Nd(1), and two equivalent Mn(1) atoms. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Ca(2), one Ca(3), and two equivalent Mn(2) atoms. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Ca(2), one Ca(3), and two equivalent Mn(1) atoms.