The material described by NdCoO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Nd(1) is bonded in a 8-coordinate geometry to two equivalent O(2) and six equivalent O(1) atoms. Co(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles are 23°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to three equivalent Nd(1) and two equivalent Co(1) atoms. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Nd(1) and two equivalent Co(1) atoms. is represented by the CIF card [CIF]
data_NdCoO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.354
_cell_length_b   5.360
_cell_length_c   7.573
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   217.357
_cell_formula_units_Z   4
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
  Nd  Nd0  1  0.008  0.962  0.750  1.0
  Nd  Nd1  1  0.492  0.462  0.750  1.0
  Nd  Nd2  1  0.508  0.538  0.250  1.0
  Nd  Nd3  1  0.992  0.038  0.250  1.0
  Co  Co4  1  0.500  0.000  0.500  1.0
  Co  Co5  1  0.000  0.500  0.000  1.0
  Co  Co6  1  0.000  0.500  0.500  1.0
  Co  Co7  1  0.500  0.000  0.000  1.0
  O  O8  1  0.715  0.284  0.462  1.0
  O  O9  1  0.785  0.784  0.038  1.0
  O  O10  1  0.215  0.216  0.538  1.0
  O  O11  1  0.285  0.716  0.962  1.0
  O  O12  1  0.285  0.716  0.538  1.0
  O  O13  1  0.215  0.216  0.962  1.0
  O  O14  1  0.785  0.784  0.462  1.0
  O  O15  1  0.715  0.284  0.038  1.0
  O  O16  1  0.071  0.490  0.250  1.0
  O  O17  1  0.429  0.990  0.250  1.0
  O  O18  1  0.571  0.010  0.750  1.0
  O  O19  1  0.929  0.510  0.750  1.0
[/CIF]
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The material described by NdCoO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Nd(1) is bonded in a 8-coordinate geometry to two equivalent O(2) and six equivalent O(1) atoms. Co(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles are 23°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to three equivalent Nd(1) and two equivalent Co(1) atoms. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Nd(1) and two equivalent Co(1) atoms. is represented by the CIF card [CIF]
data_NdCoO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.354
_cell_length_b   5.360
_cell_length_c   7.573
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   217.357
_cell_formula_units_Z   4
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
  Nd  Nd0  1  0.008  0.962  0.750  1.0
  Nd  Nd1  1  0.492  0.462  0.750  1.0
  Nd  Nd2  1  0.508  0.538  0.250  1.0
  Nd  Nd3  1  0.992  0.038  0.250  1.0
  Co  Co4  1  0.500  0.000  0.500  1.0
  Co  Co5  1  0.000  0.500  0.000  1.0
  Co  Co6  1  0.000  0.500  0.500  1.0
  Co  Co7  1  0.500  0.000  0.000  1.0
  O  O8  1  0.715  0.284  0.462  1.0
  O  O9  1  0.785  0.784  0.038  1.0
  O  O10  1  0.215  0.216  0.538  1.0
  O  O11  1  0.285  0.716  0.962  1.0
  O  O12  1  0.285  0.716  0.538  1.0
  O  O13  1  0.215  0.216  0.962  1.0
  O  O14  1  0.785  0.784  0.462  1.0
  O  O15  1  0.715  0.284  0.038  1.0
  O  O16  1  0.071  0.490  0.250  1.0
  O  O17  1  0.429  0.990  0.250  1.0
  O  O18  1  0.571  0.010  0.750  1.0
  O  O19  1  0.929  0.510  0.750  1.0
[/CIF]
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