The material described by NdCaCoO4 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm space group. Ca(1) is bonded in a 9-coordinate geometry to one O(1), four equivalent O(2), and four equivalent O(3) atoms. Nd(1) is bonded in a 9-coordinate geometry to one O(2), four equivalent O(1), and four equivalent O(3) atoms. Co(1) is bonded to one O(1), one O(2), and four equivalent O(3) atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Ca(1), four equivalent Nd(1), and one Co(1) atom to form distorted OCaNd4Co octahedra that share  a cornercorner with one O(2)Ca4NdCo octahedra, corners with four equivalent O(1)CaNd4Co octahedra, corners with twelve equivalent O(3)Ca2Nd2Co2 octahedra, edges with four equivalent O(2)Ca4NdCo octahedra, edges with four equivalent O(1)CaNd4Co octahedra, and faces with four equivalent O(3)Ca2Nd2Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-53°. In the second O site, O(2) is bonded to four equivalent Ca(1), one Nd(1), and one Co(1) atom to form distorted OCa4NdCo octahedra that share  a cornercorner with one O(1)CaNd4Co octahedra, corners with four equivalent O(2)Ca4NdCo octahedra, corners with twelve equivalent O(3)Ca2Nd2Co2 octahedra, edges with four equivalent O(2)Ca4NdCo octahedra, edges with four equivalent O(1)CaNd4Co octahedra, and faces with four equivalent O(3)Ca2Nd2Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-53°. In the third O site, O(3) 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(3)Ca2Nd2Co2 octahedra, corners with six equivalent O(2)Ca4NdCo octahedra, corners with six equivalent O(1)CaNd4Co octahedra, edges with two equivalent O(3)Ca2Nd2Co2 octahedra, faces with two equivalent O(2)Ca4NdCo octahedra, faces with two equivalent O(1)CaNd4Co octahedra, and faces with four equivalent O(3)Ca2Nd2Co2 octahedra. The corner-sharing octahedral tilt angles range from 6-53°. is represented by the CIF file [CIF]
data_CaNdCoO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.638
_cell_length_b   6.638
_cell_length_c   6.638
_cell_angle_alpha   146.924
_cell_angle_beta   146.924
_cell_angle_gamma   47.476
_symmetry_Int_Tables_number   1
_cell_volume   86.761
_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  0.641  0.641  0.000  1.0
  Nd  Nd1  1  0.359  0.359  0.000  1.0
  Co  Co2  1  0.005  0.005  0.000  1.0
  O  O3  1  0.831  0.831  0.000  1.0
  O  O4  1  0.171  0.171  0.000  1.0
  O  O5  1  0.997  0.497  0.500  1.0
  O  O6  1  0.497  0.997  0.500  1.0
[/CIF]
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The material described by NdCaCoO4 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm space group. Ca(1) is bonded in a 9-coordinate geometry to one O(1), four equivalent O(2), and four equivalent O(3) atoms. Nd(1) is bonded in a 9-coordinate geometry to one O(2), four equivalent O(1), and four equivalent O(3) atoms. Co(1) is bonded to one O(1), one O(2), and four equivalent O(3) atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Ca(1), four equivalent Nd(1), and one Co(1) atom to form distorted OCaNd4Co octahedra that share  a cornercorner with one O(2)Ca4NdCo octahedra, corners with four equivalent O(1)CaNd4Co octahedra, corners with twelve equivalent O(3)Ca2Nd2Co2 octahedra, edges with four equivalent O(2)Ca4NdCo octahedra, edges with four equivalent O(1)CaNd4Co octahedra, and faces with four equivalent O(3)Ca2Nd2Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-53°. In the second O site, O(2) is bonded to four equivalent Ca(1), one Nd(1), and one Co(1) atom to form distorted OCa4NdCo octahedra that share  a cornercorner with one O(1)CaNd4Co octahedra, corners with four equivalent O(2)Ca4NdCo octahedra, corners with twelve equivalent O(3)Ca2Nd2Co2 octahedra, edges with four equivalent O(2)Ca4NdCo octahedra, edges with four equivalent O(1)CaNd4Co octahedra, and faces with four equivalent O(3)Ca2Nd2Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-53°. In the third O site, O(3) 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(3)Ca2Nd2Co2 octahedra, corners with six equivalent O(2)Ca4NdCo octahedra, corners with six equivalent O(1)CaNd4Co octahedra, edges with two equivalent O(3)Ca2Nd2Co2 octahedra, faces with two equivalent O(2)Ca4NdCo octahedra, faces with two equivalent O(1)CaNd4Co octahedra, and faces with four equivalent O(3)Ca2Nd2Co2 octahedra. The corner-sharing octahedral tilt angles range from 6-53°. is represented by the CIF file [CIF]
data_CaNdCoO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.638
_cell_length_b   6.638
_cell_length_c   6.638
_cell_angle_alpha   146.924
_cell_angle_beta   146.924
_cell_angle_gamma   47.476
_symmetry_Int_Tables_number   1
_cell_volume   86.761
_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  0.641  0.641  0.000  1.0
  Nd  Nd1  1  0.359  0.359  0.000  1.0
  Co  Co2  1  0.005  0.005  0.000  1.0
  O  O3  1  0.831  0.831  0.000  1.0
  O  O4  1  0.171  0.171  0.000  1.0
  O  O5  1  0.997  0.497  0.500  1.0
  O  O6  1  0.497  0.997  0.500  1.0
[/CIF]
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