The crystal structure described by Ca3NdMn2O8 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal P4mm space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 9-coordinate geometry to one O(6), four equivalent O(1), and four equivalent O(4) atoms. In the second Ca site, Ca(2) is bonded in a 9-coordinate geometry to one O(3), four equivalent O(1), and four equivalent O(5) atoms. In the third Ca site, Ca(3) is bonded in a 9-coordinate geometry to one O(4), four equivalent O(2), and four equivalent O(6) atoms. Nd(1) is bonded in a 9-coordinate geometry to one O(5), four equivalent O(2), and four equivalent O(3) atoms. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(4), one O(5), and four equivalent O(1) atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 2°. In the second Mn site, Mn(2) is bonded to one O(3), one O(6), and four equivalent O(2) atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are six inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ca(1), two equivalent Ca(2), and two equivalent Mn(1) atoms to form distorted OCa4Mn2 octahedra that share corners with two equivalent O(1)Ca4Mn2 octahedra, corners with two equivalent O(6)Ca5Mn octahedra, corners with two equivalent O(3)CaNd4Mn octahedra, corners with four equivalent O(5)Ca4NdMn octahedra, corners with four equivalent O(4)Ca5Mn octahedra, edges with two equivalent O(1)Ca4Mn2 octahedra, faces with two equivalent O(5)Ca4NdMn octahedra, faces with two equivalent O(4)Ca5Mn octahedra, and faces with four equivalent O(1)Ca4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 2-53°. In the second O site, O(2) is bonded to two equivalent Ca(3), two equivalent Nd(1), and two equivalent Mn(2) atoms to form distorted OCa2Nd2Mn2 octahedra that share corners with two equivalent O(2)Ca2Nd2Mn2 octahedra, corners with two equivalent O(5)Ca4NdMn octahedra, corners with two equivalent O(4)Ca5Mn octahedra, corners with four equivalent O(6)Ca5Mn octahedra, corners with four equivalent O(3)CaNd4Mn octahedra, edges with two equivalent O(2)Ca2Nd2Mn2 octahedra, faces with two equivalent O(6)Ca5Mn octahedra, faces with two equivalent O(3)CaNd4Mn octahedra, and faces with four equivalent O(2)Ca2Nd2Mn2 octahedra. The corner-sharing octahedral tilt angles range from 7-56°. In the third O site, O(3) is bonded to one Ca(2), four equivalent Nd(1), and one Mn(2) atom to form distorted OCaNd4Mn octahedra that share  a cornercorner with one O(6)Ca5Mn octahedra, corners with four equivalent O(1)Ca4Mn2 octahedra, corners with four equivalent O(3)CaNd4Mn octahedra, corners with eight equivalent O(2)Ca2Nd2Mn2 octahedra, edges with four equivalent O(5)Ca4NdMn octahedra, edges with four equivalent O(3)CaNd4Mn octahedra, and faces with four equivalent O(2)Ca2Nd2Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-53°. In the fourth O site, O(4) is bonded to one Ca(3), four equivalent Ca(1), and one Mn(1) atom to form distorted OCa5Mn octahedra that share  a cornercorner with one O(5)Ca4NdMn octahedra, corners with four equivalent O(2)Ca2Nd2Mn2 octahedra, corners with four equivalent O(4)Ca5Mn octahedra, corners with eight equivalent O(1)Ca4Mn2 octahedra, edges with four equivalent O(4)Ca5Mn octahedra, edges with four equivalent O(6)Ca5Mn octahedra, and faces with four equivalent O(1)Ca4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-53°. In the fifth O site, O(5) is bonded to four equivalent Ca(2), one Nd(1), and one Mn(1) atom to form distorted OCa4NdMn octahedra that share  a cornercorner with one O(4)Ca5Mn octahedra, corners with four equivalent O(2)Ca2Nd2Mn2 octahedra, corners with four equivalent O(5)Ca4NdMn octahedra, corners with eight equivalent O(1)Ca4Mn2 octahedra, edges with four equivalent O(5)Ca4NdMn octahedra, edges with four equivalent O(3)CaNd4Mn octahedra, and faces with four equivalent O(1)Ca4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-51°. In the sixth O site, O(6) is bonded to one Ca(1), four equivalent Ca(3), and one Mn(2) atom to form distorted OCa5Mn octahedra that share  a cornercorner with one O(3)CaNd4Mn octahedra, corners with four equivalent O(1)Ca4Mn2 octahedra, corners with four equivalent O(6)Ca5Mn octahedra, corners with eight equivalent O(2)Ca2Nd2Mn2 octahedra, edges with four equivalent O(4)Ca5Mn octahedra, edges with four equivalent O(6)Ca5Mn octahedra, and faces with four equivalent O(2)Ca2Nd2Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-56°. is represented by the CIF card [CIF]
data_Ca3NdMn2O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.858
_cell_length_b   3.858
_cell_length_c   11.882
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   176.849
_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  0.500  0.859  1.0
  Ca  Ca1  1  0.500  0.500  0.135  1.0
  Ca  Ca2  1  0.000  0.000  0.650  1.0
  Nd  Nd3  1  0.000  0.000  0.357  1.0
  Mn  Mn4  1  0.000  0.000  0.998  1.0
  Mn  Mn5  1  0.500  0.500  0.506  1.0
  O  O6  1  0.000  0.500  0.001  1.0
  O  O7  1  0.500  0.000  0.495  1.0
  O  O8  1  0.500  0.000  0.001  1.0
  O  O9  1  0.000  0.500  0.495  1.0
  O  O10  1  0.500  0.500  0.332  1.0
  O  O11  1  0.000  0.000  0.835  1.0
  O  O12  1  0.000  0.000  0.168  1.0
  O  O13  1  0.500  0.500  0.666  1.0
[/CIF]
.
The crystal structure described by Ca3NdMn2O8 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal P4mm space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 9-coordinate geometry to one O(6), four equivalent O(1), and four equivalent O(4) atoms. In the second Ca site, Ca(2) is bonded in a 9-coordinate geometry to one O(3), four equivalent O(1), and four equivalent O(5) atoms. In the third Ca site, Ca(3) is bonded in a 9-coordinate geometry to one O(4), four equivalent O(2), and four equivalent O(6) atoms. Nd(1) is bonded in a 9-coordinate geometry to one O(5), four equivalent O(2), and four equivalent O(3) atoms. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(4), one O(5), and four equivalent O(1) atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 2°. In the second Mn site, Mn(2) is bonded to one O(3), one O(6), and four equivalent O(2) atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are six inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ca(1), two equivalent Ca(2), and two equivalent Mn(1) atoms to form distorted OCa4Mn2 octahedra that share corners with two equivalent O(1)Ca4Mn2 octahedra, corners with two equivalent O(6)Ca5Mn octahedra, corners with two equivalent O(3)CaNd4Mn octahedra, corners with four equivalent O(5)Ca4NdMn octahedra, corners with four equivalent O(4)Ca5Mn octahedra, edges with two equivalent O(1)Ca4Mn2 octahedra, faces with two equivalent O(5)Ca4NdMn octahedra, faces with two equivalent O(4)Ca5Mn octahedra, and faces with four equivalent O(1)Ca4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 2-53°. In the second O site, O(2) is bonded to two equivalent Ca(3), two equivalent Nd(1), and two equivalent Mn(2) atoms to form distorted OCa2Nd2Mn2 octahedra that share corners with two equivalent O(2)Ca2Nd2Mn2 octahedra, corners with two equivalent O(5)Ca4NdMn octahedra, corners with two equivalent O(4)Ca5Mn octahedra, corners with four equivalent O(6)Ca5Mn octahedra, corners with four equivalent O(3)CaNd4Mn octahedra, edges with two equivalent O(2)Ca2Nd2Mn2 octahedra, faces with two equivalent O(6)Ca5Mn octahedra, faces with two equivalent O(3)CaNd4Mn octahedra, and faces with four equivalent O(2)Ca2Nd2Mn2 octahedra. The corner-sharing octahedral tilt angles range from 7-56°. In the third O site, O(3) is bonded to one Ca(2), four equivalent Nd(1), and one Mn(2) atom to form distorted OCaNd4Mn octahedra that share  a cornercorner with one O(6)Ca5Mn octahedra, corners with four equivalent O(1)Ca4Mn2 octahedra, corners with four equivalent O(3)CaNd4Mn octahedra, corners with eight equivalent O(2)Ca2Nd2Mn2 octahedra, edges with four equivalent O(5)Ca4NdMn octahedra, edges with four equivalent O(3)CaNd4Mn octahedra, and faces with four equivalent O(2)Ca2Nd2Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-53°. In the fourth O site, O(4) is bonded to one Ca(3), four equivalent Ca(1), and one Mn(1) atom to form distorted OCa5Mn octahedra that share  a cornercorner with one O(5)Ca4NdMn octahedra, corners with four equivalent O(2)Ca2Nd2Mn2 octahedra, corners with four equivalent O(4)Ca5Mn octahedra, corners with eight equivalent O(1)Ca4Mn2 octahedra, edges with four equivalent O(4)Ca5Mn octahedra, edges with four equivalent O(6)Ca5Mn octahedra, and faces with four equivalent O(1)Ca4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-53°. In the fifth O site, O(5) is bonded to four equivalent Ca(2), one Nd(1), and one Mn(1) atom to form distorted OCa4NdMn octahedra that share  a cornercorner with one O(4)Ca5Mn octahedra, corners with four equivalent O(2)Ca2Nd2Mn2 octahedra, corners with four equivalent O(5)Ca4NdMn octahedra, corners with eight equivalent O(1)Ca4Mn2 octahedra, edges with four equivalent O(5)Ca4NdMn octahedra, edges with four equivalent O(3)CaNd4Mn octahedra, and faces with four equivalent O(1)Ca4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-51°. In the sixth O site, O(6) is bonded to one Ca(1), four equivalent Ca(3), and one Mn(2) atom to form distorted OCa5Mn octahedra that share  a cornercorner with one O(3)CaNd4Mn octahedra, corners with four equivalent O(1)Ca4Mn2 octahedra, corners with four equivalent O(6)Ca5Mn octahedra, corners with eight equivalent O(2)Ca2Nd2Mn2 octahedra, edges with four equivalent O(4)Ca5Mn octahedra, edges with four equivalent O(6)Ca5Mn octahedra, and faces with four equivalent O(2)Ca2Nd2Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-56°. is represented by the CIF card [CIF]
data_Ca3NdMn2O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.858
_cell_length_b   3.858
_cell_length_c   11.882
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   176.849
_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  0.500  0.859  1.0
  Ca  Ca1  1  0.500  0.500  0.135  1.0
  Ca  Ca2  1  0.000  0.000  0.650  1.0
  Nd  Nd3  1  0.000  0.000  0.357  1.0
  Mn  Mn4  1  0.000  0.000  0.998  1.0
  Mn  Mn5  1  0.500  0.500  0.506  1.0
  O  O6  1  0.000  0.500  0.001  1.0
  O  O7  1  0.500  0.000  0.495  1.0
  O  O8  1  0.500  0.000  0.001  1.0
  O  O9  1  0.000  0.500  0.495  1.0
  O  O10  1  0.500  0.500  0.332  1.0
  O  O11  1  0.000  0.000  0.835  1.0
  O  O12  1  0.000  0.000  0.168  1.0
  O  O13  1  0.500  0.500  0.666  1.0
[/CIF]
.