The crystal structure described by Zr2Ir6B crystallizes in the tetragonal P4/mmm space group. Zr(1) is bonded to four equivalent Ir(1), four equivalent Ir(2), and four equivalent Ir(3) atoms to form ZrIr12 cuboctahedra that share corners with twelve equivalent Zr(1)Ir12 cuboctahedra, faces with six equivalent Zr(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 Zr(1) and two equivalent B(1) atoms to form a mixture of distorted corner, edge, and face-sharing IrZr4B2 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 Zr(1) atoms. In the third Ir site, Ir(3) is bonded in a 1-coordinate geometry to four equivalent Zr(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 Zr(1)Ir12 cuboctahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_Zr2BIr6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.113
_cell_length_b   4.113
_cell_length_c   8.016
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   135.637
_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
  Zr  Zr0  1  0.000  0.000  0.988  1.0
  Zr  Zr1  1  0.000  0.000  0.512  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 Zr2Ir6B crystallizes in the tetragonal P4/mmm space group. Zr(1) is bonded to four equivalent Ir(1), four equivalent Ir(2), and four equivalent Ir(3) atoms to form ZrIr12 cuboctahedra that share corners with twelve equivalent Zr(1)Ir12 cuboctahedra, faces with six equivalent Zr(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 Zr(1) and two equivalent B(1) atoms to form a mixture of distorted corner, edge, and face-sharing IrZr4B2 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 Zr(1) atoms. In the third Ir site, Ir(3) is bonded in a 1-coordinate geometry to four equivalent Zr(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 Zr(1)Ir12 cuboctahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_Zr2BIr6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.113
_cell_length_b   4.113
_cell_length_c   8.016
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   135.637
_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
  Zr  Zr0  1  0.000  0.000  0.988  1.0
  Zr  Zr1  1  0.000  0.000  0.512  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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