The compound described by Ba3IrN3 crystallizes in the hexagonal P6_3/m space group. Ba(1) is bonded to five equivalent N(1) atoms to form a mixture of distorted edge and corner-sharing BaN5 trigonal bipyramids. Ir(1) is bonded in a trigonal planar geometry to three equivalent N(1) atoms. N(1) is bonded to five equivalent Ba(1) and one Ir(1) atom to form a mixture of distorted edge and corner-sharing NBa5Ir octahedra. The corner-sharing octahedral tilt angles range from 20-43°. is represented by the CIF card [CIF]
data_Ba3IrN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.179
_cell_length_b   8.179
_cell_length_c   5.627
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.999
_symmetry_Int_Tables_number   1
_cell_volume   326.046
_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
  Ba  Ba0  1  0.901  0.638  0.250  1.0
  Ba  Ba1  1  0.737  0.099  0.250  1.0
  Ba  Ba2  1  0.362  0.264  0.250  1.0
  Ba  Ba3  1  0.099  0.362  0.750  1.0
  Ba  Ba4  1  0.263  0.901  0.750  1.0
  Ba  Ba5  1  0.638  0.736  0.750  1.0
  Ir  Ir6  1  0.667  0.333  0.750  1.0
  Ir  Ir7  1  0.333  0.667  0.250  1.0
  N  N8  1  0.886  0.571  0.750  1.0
  N  N9  1  0.685  0.114  0.750  1.0
  N  N10  1  0.429  0.315  0.750  1.0
  N  N11  1  0.114  0.429  0.250  1.0
  N  N12  1  0.315  0.886  0.250  1.0
  N  N13  1  0.571  0.685  0.250  1.0
[/CIF]
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The compound described by Ba3IrN3 crystallizes in the hexagonal P6_3/m space group. Ba(1) is bonded to five equivalent N(1) atoms to form a mixture of distorted edge and corner-sharing BaN5 trigonal bipyramids. Ir(1) is bonded in a trigonal planar geometry to three equivalent N(1) atoms. N(1) is bonded to five equivalent Ba(1) and one Ir(1) atom to form a mixture of distorted edge and corner-sharing NBa5Ir octahedra. The corner-sharing octahedral tilt angles range from 20-43°. is represented by the CIF card [CIF]
data_Ba3IrN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.179
_cell_length_b   8.179
_cell_length_c   5.627
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.999
_symmetry_Int_Tables_number   1
_cell_volume   326.046
_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
  Ba  Ba0  1  0.901  0.638  0.250  1.0
  Ba  Ba1  1  0.737  0.099  0.250  1.0
  Ba  Ba2  1  0.362  0.264  0.250  1.0
  Ba  Ba3  1  0.099  0.362  0.750  1.0
  Ba  Ba4  1  0.263  0.901  0.750  1.0
  Ba  Ba5  1  0.638  0.736  0.750  1.0
  Ir  Ir6  1  0.667  0.333  0.750  1.0
  Ir  Ir7  1  0.333  0.667  0.250  1.0
  N  N8  1  0.886  0.571  0.750  1.0
  N  N9  1  0.685  0.114  0.750  1.0
  N  N10  1  0.429  0.315  0.750  1.0
  N  N11  1  0.114  0.429  0.250  1.0
  N  N12  1  0.315  0.886  0.250  1.0
  N  N13  1  0.571  0.685  0.250  1.0
[/CIF]
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