The structure described by 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. is represented by the CIF card [CIF]
data_CaNd3Mn4O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.749
_cell_length_b   5.437
_cell_length_c   5.692
_cell_angle_alpha   89.329
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   239.803
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Ca  Ca0  1  0.500  0.488  0.558  1.0
  Nd  Nd1  1  0.500  0.013  0.060  1.0
  Nd  Nd2  1  0.000  0.515  0.440  1.0
  Nd  Nd3  1  0.000  0.987  0.940  1.0
  Mn  Mn4  1  0.254  0.002  0.501  1.0
  Mn  Mn5  1  0.747  0.499  0.998  1.0
  Mn  Mn6  1  0.746  0.002  0.501  1.0
  Mn  Mn7  1  0.253  0.499  0.998  1.0
  O  O8  1  0.500  0.586  0.972  1.0
  O  O9  1  0.500  0.913  0.477  1.0
  O  O10  1  0.000  0.417  0.021  1.0
  O  O11  1  0.000  0.084  0.517  1.0
  O  O12  1  0.799  0.710  0.705  1.0
  O  O13  1  0.206  0.787  0.197  1.0
  O  O14  1  0.295  0.294  0.298  1.0
  O  O15  1  0.711  0.207  0.808  1.0
  O  O16  1  0.705  0.294  0.298  1.0
  O  O17  1  0.289  0.207  0.808  1.0
  O  O18  1  0.201  0.710  0.705  1.0
  O  O19  1  0.794  0.787  0.197  1.0
[/CIF]
.
The structure described by 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. is represented by the CIF card [CIF]
data_CaNd3Mn4O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.749
_cell_length_b   5.437
_cell_length_c   5.692
_cell_angle_alpha   89.329
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   239.803
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Ca  Ca0  1  0.500  0.488  0.558  1.0
  Nd  Nd1  1  0.500  0.013  0.060  1.0
  Nd  Nd2  1  0.000  0.515  0.440  1.0
  Nd  Nd3  1  0.000  0.987  0.940  1.0
  Mn  Mn4  1  0.254  0.002  0.501  1.0
  Mn  Mn5  1  0.747  0.499  0.998  1.0
  Mn  Mn6  1  0.746  0.002  0.501  1.0
  Mn  Mn7  1  0.253  0.499  0.998  1.0
  O  O8  1  0.500  0.586  0.972  1.0
  O  O9  1  0.500  0.913  0.477  1.0
  O  O10  1  0.000  0.417  0.021  1.0
  O  O11  1  0.000  0.084  0.517  1.0
  O  O12  1  0.799  0.710  0.705  1.0
  O  O13  1  0.206  0.787  0.197  1.0
  O  O14  1  0.295  0.294  0.298  1.0
  O  O15  1  0.711  0.207  0.808  1.0
  O  O16  1  0.705  0.294  0.298  1.0
  O  O17  1  0.289  0.207  0.808  1.0
  O  O18  1  0.201  0.710  0.705  1.0
  O  O19  1  0.794  0.787  0.197  1.0
[/CIF]
.