The crystal structure described by Hf2Ir6B crystallizes in the tetragonal P4/mmm space group. Hf(1) is bonded to four equivalent Ir(1), four equivalent Ir(2), and four equivalent Ir(3) atoms to form HfIr12 cuboctahedra that share corners with twelve equivalent Hf(1)Ir12 cuboctahedra, faces with six equivalent Hf(1)Ir12 cuboctahedra, and faces with four equivalent B(1)Ir6 octahedra. There are three inequivalent Ir sites. In the first Ir site, Ir(1) is bonded to four equivalent Hf(1) and two equivalent B(1) atoms to form a mixture of distorted corner, face, and edge-sharing IrHf4B2 octahedra. The corner-sharing octahedra are not tilted. In the second Ir site, Ir(2) is bonded in a distorted square co-planar geometry to four equivalent Hf(1) atoms. In the third Ir site, Ir(3) is bonded in a 5-coordinate geometry to four equivalent Hf(1) and one B(1) atom. B(1) is bonded to two equivalent Ir(3) and four equivalent Ir(1) atoms to form BIr6 octahedra that share corners with four equivalent B(1)Ir6 octahedra and faces with eight equivalent Hf(1)Ir12 cuboctahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_Hf2BIr6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.069
_cell_length_b   4.069
_cell_length_c   7.952
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   131.638
_cell_formula_units_Z   1
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
  Hf  Hf0  1  0.000  0.000  0.986  1.0
  Hf  Hf1  1  0.000  0.000  0.514  1.0
  B  B2  1  0.500  0.500  0.250  1.0
  Ir  Ir3  1  0.000  0.500  0.250  1.0
  Ir  Ir4  1  0.000  0.500  0.750  1.0
  Ir  Ir5  1  0.500  0.500  0.989  1.0
  Ir  Ir6  1  0.500  0.500  0.511  1.0
  Ir  Ir7  1  0.500  0.000  0.250  1.0
  Ir  Ir8  1  0.500  0.000  0.750  1.0
[/CIF]
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The crystal structure described by Hf2Ir6B crystallizes in the tetragonal P4/mmm space group. Hf(1) is bonded to four equivalent Ir(1), four equivalent Ir(2), and four equivalent Ir(3) atoms to form HfIr12 cuboctahedra that share corners with twelve equivalent Hf(1)Ir12 cuboctahedra, faces with six equivalent Hf(1)Ir12 cuboctahedra, and faces with four equivalent B(1)Ir6 octahedra. There are three inequivalent Ir sites. In the first Ir site, Ir(1) is bonded to four equivalent Hf(1) and two equivalent B(1) atoms to form a mixture of distorted corner, face, and edge-sharing IrHf4B2 octahedra. The corner-sharing octahedra are not tilted. In the second Ir site, Ir(2) is bonded in a distorted square co-planar geometry to four equivalent Hf(1) atoms. In the third Ir site, Ir(3) is bonded in a 5-coordinate geometry to four equivalent Hf(1) and one B(1) atom. B(1) is bonded to two equivalent Ir(3) and four equivalent Ir(1) atoms to form BIr6 octahedra that share corners with four equivalent B(1)Ir6 octahedra and faces with eight equivalent Hf(1)Ir12 cuboctahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_Hf2BIr6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.069
_cell_length_b   4.069
_cell_length_c   7.952
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   131.638
_cell_formula_units_Z   1
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
  Hf  Hf0  1  0.000  0.000  0.986  1.0
  Hf  Hf1  1  0.000  0.000  0.514  1.0
  B  B2  1  0.500  0.500  0.250  1.0
  Ir  Ir3  1  0.000  0.500  0.250  1.0
  Ir  Ir4  1  0.000  0.500  0.750  1.0
  Ir  Ir5  1  0.500  0.500  0.989  1.0
  Ir  Ir6  1  0.500  0.500  0.511  1.0
  Ir  Ir7  1  0.500  0.000  0.250  1.0
  Ir  Ir8  1  0.500  0.000  0.750  1.0
[/CIF]
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