CaNd3Mn4O12 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. Ca(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), two equivalent O(5), two equivalent O(7), and two equivalent O(8) atoms. There are three inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), two equivalent O(6), two equivalent O(7), and two equivalent O(8) atoms. In the second Nd site, Nd(2) is bonded in a 8-coordinate geometry to one O(3), one O(4), two equivalent O(5), two equivalent O(6), and two equivalent O(7) atoms. In the third Nd site, Nd(3) is bonded in a 8-coordinate geometry to one O(3), one O(4), two equivalent O(5), two equivalent O(6), and two equivalent O(8) atoms. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(2), one O(4), one O(5), one O(6), one O(7), and one O(8) atom to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 26-30°. In the second Mn site, Mn(2) is bonded to one O(1), one O(3), one O(5), one O(6), one O(7), and one O(8) atom to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 27-30°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ca(1), one Nd(1), and two equivalent Mn(2) atoms. In the second O site, O(2) is bonded in a distorted tetrahedral geometry to one Ca(1), one Nd(1), and two equivalent Mn(1) atoms. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Nd(2), one Nd(3), and two equivalent Mn(2) atoms. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Nd(2), one Nd(3), and two equivalent Mn(1) atoms. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Ca(1), one Nd(2), one Nd(3), one Mn(1), and one Mn(2) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Nd(1), one Nd(2), one Nd(3), one Mn(1), and one Mn(2) atom. In the seventh O site, O(7) is bonded in a 5-coordinate geometry to one Ca(1), one Nd(1), one Nd(2), one Mn(1), and one Mn(2) atom. In the eighth O site, O(8) is bonded in a 5-coordinate geometry to one Ca(1), one Nd(1), one Nd(3), one Mn(1), and one Mn(2) atom.
CaNd3Mn4O12 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. Ca(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), two equivalent O(5), two equivalent O(7), and two equivalent O(8) atoms. The Ca(1)-O(1) bond length is 2.43 Å. The Ca(1)-O(2) bond length is 2.35 Å. Both Ca(1)-O(5) bond lengths are 2.75 Å. Both Ca(1)-O(7) bond lengths are 2.42 Å. Both Ca(1)-O(8) bond lengths are 2.64 Å. There are three inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), two equivalent O(6), two equivalent O(7), and two equivalent O(8) atoms. The Nd(1)-O(1) bond length is 2.38 Å. The Nd(1)-O(2) bond length is 2.43 Å. Both Nd(1)-O(6) bond lengths are 2.70 Å. Both Nd(1)-O(7) bond lengths are 2.59 Å. Both Nd(1)-O(8) bond lengths are 2.41 Å. In the second Nd site, Nd(2) is bonded in a 8-coordinate geometry to one O(3), one O(4), two equivalent O(5), two equivalent O(6), and two equivalent O(7) atoms. The Nd(2)-O(3) bond length is 2.45 Å. The Nd(2)-O(4) bond length is 2.38 Å. Both Nd(2)-O(5) bond lengths are 2.42 Å. Both Nd(2)-O(6) bond lengths are 2.57 Å. Both Nd(2)-O(7) bond lengths are 2.71 Å. In the third Nd site, Nd(3) is bonded in a 8-coordinate geometry to one O(3), one O(4), two equivalent O(5), two equivalent O(6), and two equivalent O(8) atoms. The Nd(3)-O(3) bond length is 2.39 Å. The Nd(3)-O(4) bond length is 2.46 Å. Both Nd(3)-O(5) bond lengths are 2.55 Å. Both Nd(3)-O(6) bond lengths are 2.41 Å. Both Nd(3)-O(8) bond lengths are 2.65 Å. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(2), one O(4), one O(5), one O(6), one O(7), and one O(8) atom to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 26-30°. The Mn(1)-O(2) bond length is 1.98 Å. The Mn(1)-O(4) bond length is 2.02 Å. The Mn(1)-O(5) bond length is 1.99 Å. The Mn(1)-O(6) bond length is 2.13 Å. The Mn(1)-O(7) bond length is 1.98 Å. The Mn(1)-O(8) bond length is 2.10 Å. In the second Mn site, Mn(2) is bonded to one O(1), one O(3), one O(5), one O(6), one O(7), and one O(8) atom to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 27-30°. The Mn(2)-O(1) bond length is 1.98 Å. The Mn(2)-O(3) bond length is 2.01 Å. The Mn(2)-O(5) bond length is 2.05 Å. The Mn(2)-O(6) bond length is 1.97 Å. The Mn(2)-O(7) bond length is 2.05 Å. The Mn(2)-O(8) bond length is 1.95 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ca(1), one Nd(1), and two equivalent Mn(2) atoms. In the second O site, O(2) is bonded in a distorted tetrahedral geometry to one Ca(1), one Nd(1), and two equivalent Mn(1) atoms. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Nd(2), one Nd(3), and two equivalent Mn(2) atoms. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Nd(2), one Nd(3), and two equivalent Mn(1) atoms. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Ca(1), one Nd(2), one Nd(3), one Mn(1), and one Mn(2) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Nd(1), one Nd(2), one Nd(3), one Mn(1), and one Mn(2) atom. In the seventh O site, O(7) is bonded in a 5-coordinate geometry to one Ca(1), one Nd(1), one Nd(2), one Mn(1), and one Mn(2) atom. In the eighth O site, O(8) is bonded in a 5-coordinate geometry to one Ca(1), one Nd(1), one Nd(3), one Mn(1), and one Mn(2) atom.