The material structure described by NdCaCoO4 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Cmcm space group. Ca(1) is bonded in a 9-coordinate geometry to two equivalent O(2), three equivalent O(3), and four equivalent O(1) atoms. Nd(1) is bonded in a 9-coordinate geometry to two equivalent O(3), three equivalent O(2), and four equivalent O(1) atoms. Co(1) is bonded to one O(2), one O(3), and four equivalent O(1) atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedra are not tilted. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ca(1), two equivalent Nd(1), and two equivalent Co(1) atoms to form distorted OCa2Nd2Co2 octahedra that share corners with two equivalent O(1)Ca2Nd2Co2 octahedra, corners with six equivalent O(2)Ca2Nd3Co octahedra, corners with six equivalent O(3)Ca3Nd2Co octahedra, edges with two equivalent O(1)Ca2Nd2Co2 octahedra, faces with two equivalent O(2)Ca2Nd3Co octahedra, faces with two equivalent O(3)Ca3Nd2Co octahedra, and faces with four equivalent O(1)Ca2Nd2Co2 octahedra. The corner-sharing octahedral tilt angles range from 1-54°. In the second O site, O(2) is bonded to two equivalent Ca(1), three equivalent Nd(1), and one Co(1) atom to form distorted OCa2Nd3Co octahedra that share  a cornercorner with one O(3)Ca3Nd2Co octahedra, corners with four equivalent O(2)Ca2Nd3Co octahedra, corners with twelve equivalent O(1)Ca2Nd2Co2 octahedra, edges with two equivalent O(2)Ca2Nd3Co octahedra, edges with six equivalent O(3)Ca3Nd2Co octahedra, and faces with four equivalent O(1)Ca2Nd2Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-53°. In the third O site, O(3) is bonded to three equivalent Ca(1), two equivalent Nd(1), and one Co(1) atom to form distorted OCa3Nd2Co octahedra that share  a cornercorner with one O(2)Ca2Nd3Co octahedra, corners with four equivalent O(3)Ca3Nd2Co octahedra, corners with twelve equivalent O(1)Ca2Nd2Co2 octahedra, edges with two equivalent O(3)Ca3Nd2Co octahedra, edges with six equivalent O(2)Ca2Nd3Co octahedra, and faces with four equivalent O(1)Ca2Nd2Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-54°. is represented by the CIF file [CIF]
data_CaNdCoO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.644
_cell_length_b   6.644
_cell_length_c   5.345
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   132.715
_symmetry_Int_Tables_number   1
_cell_volume   173.371
_cell_formula_units_Z   2
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  0.606  0.394  0.250  1.0
  Ca  Ca1  1  0.394  0.606  0.750  1.0
  Nd  Nd2  1  0.111  0.889  0.750  1.0
  Nd  Nd3  1  0.889  0.111  0.250  1.0
  Co  Co4  1  0.251  0.749  0.250  1.0
  Co  Co5  1  0.749  0.251  0.750  1.0
  O  O6  1  0.000  0.500  0.500  1.0
  O  O7  1  0.500  0.000  0.000  1.0
  O  O8  1  0.500  0.000  0.500  1.0
  O  O9  1  0.000  0.500  0.000  1.0
  O  O10  1  0.922  0.078  0.750  1.0
  O  O11  1  0.419  0.581  0.250  1.0
  O  O12  1  0.078  0.922  0.250  1.0
  O  O13  1  0.581  0.419  0.750  1.0
[/CIF]
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The material structure described by NdCaCoO4 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Cmcm space group. Ca(1) is bonded in a 9-coordinate geometry to two equivalent O(2), three equivalent O(3), and four equivalent O(1) atoms. Nd(1) is bonded in a 9-coordinate geometry to two equivalent O(3), three equivalent O(2), and four equivalent O(1) atoms. Co(1) is bonded to one O(2), one O(3), and four equivalent O(1) atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedra are not tilted. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ca(1), two equivalent Nd(1), and two equivalent Co(1) atoms to form distorted OCa2Nd2Co2 octahedra that share corners with two equivalent O(1)Ca2Nd2Co2 octahedra, corners with six equivalent O(2)Ca2Nd3Co octahedra, corners with six equivalent O(3)Ca3Nd2Co octahedra, edges with two equivalent O(1)Ca2Nd2Co2 octahedra, faces with two equivalent O(2)Ca2Nd3Co octahedra, faces with two equivalent O(3)Ca3Nd2Co octahedra, and faces with four equivalent O(1)Ca2Nd2Co2 octahedra. The corner-sharing octahedral tilt angles range from 1-54°. In the second O site, O(2) is bonded to two equivalent Ca(1), three equivalent Nd(1), and one Co(1) atom to form distorted OCa2Nd3Co octahedra that share  a cornercorner with one O(3)Ca3Nd2Co octahedra, corners with four equivalent O(2)Ca2Nd3Co octahedra, corners with twelve equivalent O(1)Ca2Nd2Co2 octahedra, edges with two equivalent O(2)Ca2Nd3Co octahedra, edges with six equivalent O(3)Ca3Nd2Co octahedra, and faces with four equivalent O(1)Ca2Nd2Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-53°. In the third O site, O(3) is bonded to three equivalent Ca(1), two equivalent Nd(1), and one Co(1) atom to form distorted OCa3Nd2Co octahedra that share  a cornercorner with one O(2)Ca2Nd3Co octahedra, corners with four equivalent O(3)Ca3Nd2Co octahedra, corners with twelve equivalent O(1)Ca2Nd2Co2 octahedra, edges with two equivalent O(3)Ca3Nd2Co octahedra, edges with six equivalent O(2)Ca2Nd3Co octahedra, and faces with four equivalent O(1)Ca2Nd2Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-54°. is represented by the CIF file [CIF]
data_CaNdCoO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.644
_cell_length_b   6.644
_cell_length_c   5.345
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   132.715
_symmetry_Int_Tables_number   1
_cell_volume   173.371
_cell_formula_units_Z   2
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  0.606  0.394  0.250  1.0
  Ca  Ca1  1  0.394  0.606  0.750  1.0
  Nd  Nd2  1  0.111  0.889  0.750  1.0
  Nd  Nd3  1  0.889  0.111  0.250  1.0
  Co  Co4  1  0.251  0.749  0.250  1.0
  Co  Co5  1  0.749  0.251  0.750  1.0
  O  O6  1  0.000  0.500  0.500  1.0
  O  O7  1  0.500  0.000  0.000  1.0
  O  O8  1  0.500  0.000  0.500  1.0
  O  O9  1  0.000  0.500  0.000  1.0
  O  O10  1  0.922  0.078  0.750  1.0
  O  O11  1  0.419  0.581  0.250  1.0
  O  O12  1  0.078  0.922  0.250  1.0
  O  O13  1  0.581  0.419  0.750  1.0
[/CIF]
.