The material structure described by MgIrB crystallizes in the hexagonal P6_222 space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 10-coordinate geometry to six equivalent Ir(1) and four equivalent B(1) atoms. In the second Mg site, Mg(2) is bonded to four equivalent Ir(1) and four equivalent B(1) atoms to form a mixture of distorted corner and edge-sharing MgB4Ir4 hexagonal bipyramids. Ir(1) is bonded in a 9-coordinate geometry to two equivalent Mg(2), three equivalent Mg(1), and four equivalent B(1) atoms. B(1) is bonded in a 9-coordinate geometry to two equivalent Mg(1), two equivalent Mg(2), four equivalent Ir(1), and one B(1) atom. is represented by the CIF card [CIF]
data_MgBIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.276
_cell_length_b   5.276
_cell_length_c   9.445
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   227.696
_cell_formula_units_Z   6
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
  Mg  Mg0  1  0.000  0.500  0.667  1.0
  Mg  Mg1  1  0.000  0.000  0.833  1.0
  Mg  Mg2  1  0.000  0.000  0.500  1.0
  Mg  Mg3  1  0.000  0.000  0.167  1.0
  Mg  Mg4  1  0.500  0.500  0.333  1.0
  Mg  Mg5  1  0.500  0.000  0.000  1.0
  B  B6  1  0.206  0.603  0.167  1.0
  B  B7  1  0.603  0.206  0.500  1.0
  B  B8  1  0.603  0.397  0.833  1.0
  B  B9  1  0.794  0.397  0.167  1.0
  B  B10  1  0.397  0.603  0.833  1.0
  B  B11  1  0.397  0.794  0.500  1.0
  Ir  Ir12  1  0.500  0.500  0.044  1.0
  Ir  Ir13  1  0.500  0.000  0.711  1.0
  Ir  Ir14  1  0.500  0.500  0.622  1.0
  Ir  Ir15  1  0.500  0.000  0.289  1.0
  Ir  Ir16  1  0.000  0.500  0.378  1.0
  Ir  Ir17  1  0.000  0.500  0.956  1.0
[/CIF]
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The material structure described by MgIrB crystallizes in the hexagonal P6_222 space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 10-coordinate geometry to six equivalent Ir(1) and four equivalent B(1) atoms. In the second Mg site, Mg(2) is bonded to four equivalent Ir(1) and four equivalent B(1) atoms to form a mixture of distorted corner and edge-sharing MgB4Ir4 hexagonal bipyramids. Ir(1) is bonded in a 9-coordinate geometry to two equivalent Mg(2), three equivalent Mg(1), and four equivalent B(1) atoms. B(1) is bonded in a 9-coordinate geometry to two equivalent Mg(1), two equivalent Mg(2), four equivalent Ir(1), and one B(1) atom. is represented by the CIF card [CIF]
data_MgBIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.276
_cell_length_b   5.276
_cell_length_c   9.445
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   227.696
_cell_formula_units_Z   6
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
  Mg  Mg0  1  0.000  0.500  0.667  1.0
  Mg  Mg1  1  0.000  0.000  0.833  1.0
  Mg  Mg2  1  0.000  0.000  0.500  1.0
  Mg  Mg3  1  0.000  0.000  0.167  1.0
  Mg  Mg4  1  0.500  0.500  0.333  1.0
  Mg  Mg5  1  0.500  0.000  0.000  1.0
  B  B6  1  0.206  0.603  0.167  1.0
  B  B7  1  0.603  0.206  0.500  1.0
  B  B8  1  0.603  0.397  0.833  1.0
  B  B9  1  0.794  0.397  0.167  1.0
  B  B10  1  0.397  0.603  0.833  1.0
  B  B11  1  0.397  0.794  0.500  1.0
  Ir  Ir12  1  0.500  0.500  0.044  1.0
  Ir  Ir13  1  0.500  0.000  0.711  1.0
  Ir  Ir14  1  0.500  0.500  0.622  1.0
  Ir  Ir15  1  0.500  0.000  0.289  1.0
  Ir  Ir16  1  0.000  0.500  0.378  1.0
  Ir  Ir17  1  0.000  0.500  0.956  1.0
[/CIF]
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