The crystal structure described by K2Nd2IrO7 crystallizes in the trigonal R-3c space group. K(1) is bonded in a 6-coordinate geometry to six equivalent O(1) atoms. Nd(1) is bonded in a 7-coordinate geometry to one O(2) and six equivalent O(1) atoms. Ir(1) is bonded in an octahedral geometry to six equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(2) is bonded in a linear geometry to two equivalent Nd(1) atoms. In the second O site, O(1) is bonded in a 5-coordinate geometry to two equivalent K(1), two equivalent Nd(1), and one Ir(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_K2Nd2IrO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.184
_cell_length_b   13.184
_cell_length_c   13.184
_cell_angle_alpha   25.287
_cell_angle_beta   25.287
_cell_angle_gamma   25.287
_symmetry_Int_Tables_number   1
_cell_volume   368.001
_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
  K  K0  1  0.087  0.087  0.087  1.0
  K  K1  1  0.913  0.913  0.913  1.0
  K  K2  1  0.413  0.413  0.413  1.0
  K  K3  1  0.587  0.587  0.587  1.0
  Nd  Nd4  1  0.691  0.691  0.691  1.0
  Nd  Nd5  1  0.809  0.809  0.809  1.0
  Nd  Nd6  1  0.191  0.191  0.191  1.0
  Nd  Nd7  1  0.309  0.309  0.309  1.0
  Ir  Ir8  1  0.500  0.500  0.500  1.0
  Ir  Ir9  1  0.000  0.000  0.000  1.0
  O  O10  1  0.101  0.710  0.271  1.0
  O  O11  1  0.229  0.790  0.399  1.0
  O  O12  1  0.290  0.729  0.899  1.0
  O  O13  1  0.771  0.210  0.601  1.0
  O  O14  1  0.601  0.771  0.210  1.0
  O  O15  1  0.729  0.899  0.290  1.0
  O  O16  1  0.790  0.399  0.229  1.0
  O  O17  1  0.899  0.290  0.729  1.0
  O  O18  1  0.710  0.271  0.101  1.0
  O  O19  1  0.271  0.101  0.710  1.0
  O  O20  1  0.250  0.250  0.250  1.0
  O  O21  1  0.210  0.601  0.771  1.0
  O  O22  1  0.750  0.750  0.750  1.0
  O  O23  1  0.399  0.229  0.790  1.0
[/CIF]
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The crystal structure described by K2Nd2IrO7 crystallizes in the trigonal R-3c space group. K(1) is bonded in a 6-coordinate geometry to six equivalent O(1) atoms. Nd(1) is bonded in a 7-coordinate geometry to one O(2) and six equivalent O(1) atoms. Ir(1) is bonded in an octahedral geometry to six equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(2) is bonded in a linear geometry to two equivalent Nd(1) atoms. In the second O site, O(1) is bonded in a 5-coordinate geometry to two equivalent K(1), two equivalent Nd(1), and one Ir(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_K2Nd2IrO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.184
_cell_length_b   13.184
_cell_length_c   13.184
_cell_angle_alpha   25.287
_cell_angle_beta   25.287
_cell_angle_gamma   25.287
_symmetry_Int_Tables_number   1
_cell_volume   368.001
_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
  K  K0  1  0.087  0.087  0.087  1.0
  K  K1  1  0.913  0.913  0.913  1.0
  K  K2  1  0.413  0.413  0.413  1.0
  K  K3  1  0.587  0.587  0.587  1.0
  Nd  Nd4  1  0.691  0.691  0.691  1.0
  Nd  Nd5  1  0.809  0.809  0.809  1.0
  Nd  Nd6  1  0.191  0.191  0.191  1.0
  Nd  Nd7  1  0.309  0.309  0.309  1.0
  Ir  Ir8  1  0.500  0.500  0.500  1.0
  Ir  Ir9  1  0.000  0.000  0.000  1.0
  O  O10  1  0.101  0.710  0.271  1.0
  O  O11  1  0.229  0.790  0.399  1.0
  O  O12  1  0.290  0.729  0.899  1.0
  O  O13  1  0.771  0.210  0.601  1.0
  O  O14  1  0.601  0.771  0.210  1.0
  O  O15  1  0.729  0.899  0.290  1.0
  O  O16  1  0.790  0.399  0.229  1.0
  O  O17  1  0.899  0.290  0.729  1.0
  O  O18  1  0.710  0.271  0.101  1.0
  O  O19  1  0.271  0.101  0.710  1.0
  O  O20  1  0.250  0.250  0.250  1.0
  O  O21  1  0.210  0.601  0.771  1.0
  O  O22  1  0.750  0.750  0.750  1.0
  O  O23  1  0.399  0.229  0.790  1.0
[/CIF]
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