The material described by CaNdFeO4 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Cmc2_1 space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), and four equivalent O(3) atoms. Nd(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), and four equivalent O(3) atoms. Fe(1) is bonded to one O(1), one O(2), and four equivalent O(3) atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 15°. 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 one Fe(1) atom to form distorted corner-sharing OCa2Nd2Fe square pyramids. In the second O site, O(2) is bonded in a 5-coordinate geometry to two equivalent Ca(1), two equivalent Nd(1), and one Fe(1) atom. In the third O site, O(3) is bonded in a 6-coordinate geometry to two equivalent Ca(1), two equivalent Nd(1), and two equivalent Fe(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaNdFeO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.592
_cell_length_b   6.592
_cell_length_c   5.669
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   131.062
_symmetry_Int_Tables_number   1
_cell_volume   185.758
_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  0.604  0.396  0.520  1.0
  Ca  Ca1  1  0.396  0.604  0.020  1.0
  Nd  Nd2  1  0.889  0.111  0.481  1.0
  Nd  Nd3  1  0.111  0.889  0.981  1.0
  Fe  Fe4  1  0.253  0.747  0.497  1.0
  Fe  Fe5  1  0.747  0.253  0.997  1.0
  O  O6  1  0.420  0.580  0.431  1.0
  O  O7  1  0.075  0.925  0.570  1.0
  O  O8  1  0.580  0.420  0.931  1.0
  O  O9  1  0.925  0.075  0.070  1.0
  O  O10  1  0.520  0.977  0.751  1.0
  O  O11  1  0.480  0.023  0.251  1.0
  O  O12  1  0.977  0.520  0.251  1.0
  O  O13  1  0.023  0.480  0.751  1.0
[/CIF]
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The material described by CaNdFeO4 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Cmc2_1 space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), and four equivalent O(3) atoms. Nd(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), and four equivalent O(3) atoms. Fe(1) is bonded to one O(1), one O(2), and four equivalent O(3) atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 15°. 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 one Fe(1) atom to form distorted corner-sharing OCa2Nd2Fe square pyramids. In the second O site, O(2) is bonded in a 5-coordinate geometry to two equivalent Ca(1), two equivalent Nd(1), and one Fe(1) atom. In the third O site, O(3) is bonded in a 6-coordinate geometry to two equivalent Ca(1), two equivalent Nd(1), and two equivalent Fe(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaNdFeO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.592
_cell_length_b   6.592
_cell_length_c   5.669
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   131.062
_symmetry_Int_Tables_number   1
_cell_volume   185.758
_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  0.604  0.396  0.520  1.0
  Ca  Ca1  1  0.396  0.604  0.020  1.0
  Nd  Nd2  1  0.889  0.111  0.481  1.0
  Nd  Nd3  1  0.111  0.889  0.981  1.0
  Fe  Fe4  1  0.253  0.747  0.497  1.0
  Fe  Fe5  1  0.747  0.253  0.997  1.0
  O  O6  1  0.420  0.580  0.431  1.0
  O  O7  1  0.075  0.925  0.570  1.0
  O  O8  1  0.580  0.420  0.931  1.0
  O  O9  1  0.925  0.075  0.070  1.0
  O  O10  1  0.520  0.977  0.751  1.0
  O  O11  1  0.480  0.023  0.251  1.0
  O  O12  1  0.977  0.520  0.251  1.0
  O  O13  1  0.023  0.480  0.751  1.0
[/CIF]
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