The material described by Ir7Zn5B3 crystallizes in the orthorhombic Pmma space group. There are five inequivalent Ir sites. In the first Ir site, Ir(1) is bonded in a distorted body-centered cubic geometry to four equivalent Zn(3) and four equivalent B(2) atoms. In the second Ir site, Ir(2) is bonded in a 10-coordinate geometry to four equivalent Zn(2), four equivalent Zn(3), and two equivalent B(1) atoms. In the third Ir site, Ir(3) is bonded in a 8-coordinate geometry to four equivalent Zn(3) and four equivalent B(2) atoms. In the fourth Ir site, Ir(4) is bonded in a distorted body-centered cubic geometry to two equivalent Zn(1), four equivalent Zn(2), and two equivalent B(1) atoms. In the fifth Ir site, Ir(5) is bonded in a 6-coordinate geometry to two equivalent Zn(1), two equivalent Zn(2), two equivalent Zn(3), and two equivalent B(2) atoms. There are three inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a 9-coordinate geometry to four equivalent Ir(4), four equivalent Ir(5), and one B(1) atom. In the second Zn site, Zn(2) is bonded in a 12-coordinate geometry to two equivalent Ir(2), two equivalent Ir(5), four equivalent Ir(4), one Zn(3), two equivalent Zn(2), and one B(1) atom. In the third Zn site, Zn(3) is bonded in a 12-coordinate geometry to two equivalent Ir(1), two equivalent Ir(2), two equivalent Ir(3), two equivalent Ir(5), one Zn(2), and three equivalent Zn(3) atoms. There are two inequivalent B sites. In the first B site, B(1) is bonded in a 9-coordinate geometry to two equivalent Ir(2), four equivalent Ir(4), one Zn(1), and two equivalent Zn(2) atoms. In the second B site, B(2) is bonded to two equivalent Ir(1), two equivalent Ir(3), and two equivalent Ir(5) atoms to form a mixture of distorted edge, corner, and face-sharing BIr6 pentagonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Zn5B3Ir7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.851
_cell_length_b   11.171
_cell_length_c   11.789
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   375.447
_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
  Zn  Zn0  1  0.500  0.750  0.189  1.0
  Zn  Zn1  1  0.500  0.250  0.811  1.0
  Zn  Zn2  1  0.500  0.451  0.136  1.0
  Zn  Zn3  1  0.500  0.549  0.864  1.0
  Zn  Zn4  1  0.500  0.049  0.136  1.0
  Zn  Zn5  1  0.500  0.951  0.864  1.0
  Zn  Zn6  1  0.500  0.368  0.345  1.0
  Zn  Zn7  1  0.500  0.632  0.655  1.0
  Zn  Zn8  1  0.500  0.132  0.345  1.0
  Zn  Zn9  1  0.500  0.868  0.655  1.0
  B  B10  1  0.500  0.750  0.964  1.0
  B  B11  1  0.500  0.250  0.036  1.0
  B  B12  1  0.500  0.882  0.408  1.0
  B  B13  1  0.500  0.118  0.592  1.0
  B  B14  1  0.500  0.618  0.408  1.0
  B  B15  1  0.500  0.382  0.592  1.0
  Ir  Ir16  1  0.000  0.000  0.500  1.0
  Ir  Ir17  1  0.000  0.500  0.500  1.0
  Ir  Ir18  1  0.000  0.750  0.820  1.0
  Ir  Ir19  1  0.000  0.250  0.180  1.0
  Ir  Ir20  1  0.000  0.750  0.477  1.0
  Ir  Ir21  1  0.000  0.250  0.523  1.0
  Ir  Ir22  1  0.000  0.876  0.039  1.0
  Ir  Ir23  1  0.000  0.124  0.961  1.0
  Ir  Ir24  1  0.000  0.624  0.039  1.0
  Ir  Ir25  1  0.000  0.376  0.961  1.0
  Ir  Ir26  1  0.000  0.920  0.278  1.0
  Ir  Ir27  1  0.000  0.080  0.722  1.0
  Ir  Ir28  1  0.000  0.580  0.278  1.0
  Ir  Ir29  1  0.000  0.420  0.722  1.0
[/CIF]
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The material described by Ir7Zn5B3 crystallizes in the orthorhombic Pmma space group. There are five inequivalent Ir sites. In the first Ir site, Ir(1) is bonded in a distorted body-centered cubic geometry to four equivalent Zn(3) and four equivalent B(2) atoms. In the second Ir site, Ir(2) is bonded in a 10-coordinate geometry to four equivalent Zn(2), four equivalent Zn(3), and two equivalent B(1) atoms. In the third Ir site, Ir(3) is bonded in a 8-coordinate geometry to four equivalent Zn(3) and four equivalent B(2) atoms. In the fourth Ir site, Ir(4) is bonded in a distorted body-centered cubic geometry to two equivalent Zn(1), four equivalent Zn(2), and two equivalent B(1) atoms. In the fifth Ir site, Ir(5) is bonded in a 6-coordinate geometry to two equivalent Zn(1), two equivalent Zn(2), two equivalent Zn(3), and two equivalent B(2) atoms. There are three inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a 9-coordinate geometry to four equivalent Ir(4), four equivalent Ir(5), and one B(1) atom. In the second Zn site, Zn(2) is bonded in a 12-coordinate geometry to two equivalent Ir(2), two equivalent Ir(5), four equivalent Ir(4), one Zn(3), two equivalent Zn(2), and one B(1) atom. In the third Zn site, Zn(3) is bonded in a 12-coordinate geometry to two equivalent Ir(1), two equivalent Ir(2), two equivalent Ir(3), two equivalent Ir(5), one Zn(2), and three equivalent Zn(3) atoms. There are two inequivalent B sites. In the first B site, B(1) is bonded in a 9-coordinate geometry to two equivalent Ir(2), four equivalent Ir(4), one Zn(1), and two equivalent Zn(2) atoms. In the second B site, B(2) is bonded to two equivalent Ir(1), two equivalent Ir(3), and two equivalent Ir(5) atoms to form a mixture of distorted edge, corner, and face-sharing BIr6 pentagonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Zn5B3Ir7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.851
_cell_length_b   11.171
_cell_length_c   11.789
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   375.447
_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
  Zn  Zn0  1  0.500  0.750  0.189  1.0
  Zn  Zn1  1  0.500  0.250  0.811  1.0
  Zn  Zn2  1  0.500  0.451  0.136  1.0
  Zn  Zn3  1  0.500  0.549  0.864  1.0
  Zn  Zn4  1  0.500  0.049  0.136  1.0
  Zn  Zn5  1  0.500  0.951  0.864  1.0
  Zn  Zn6  1  0.500  0.368  0.345  1.0
  Zn  Zn7  1  0.500  0.632  0.655  1.0
  Zn  Zn8  1  0.500  0.132  0.345  1.0
  Zn  Zn9  1  0.500  0.868  0.655  1.0
  B  B10  1  0.500  0.750  0.964  1.0
  B  B11  1  0.500  0.250  0.036  1.0
  B  B12  1  0.500  0.882  0.408  1.0
  B  B13  1  0.500  0.118  0.592  1.0
  B  B14  1  0.500  0.618  0.408  1.0
  B  B15  1  0.500  0.382  0.592  1.0
  Ir  Ir16  1  0.000  0.000  0.500  1.0
  Ir  Ir17  1  0.000  0.500  0.500  1.0
  Ir  Ir18  1  0.000  0.750  0.820  1.0
  Ir  Ir19  1  0.000  0.250  0.180  1.0
  Ir  Ir20  1  0.000  0.750  0.477  1.0
  Ir  Ir21  1  0.000  0.250  0.523  1.0
  Ir  Ir22  1  0.000  0.876  0.039  1.0
  Ir  Ir23  1  0.000  0.124  0.961  1.0
  Ir  Ir24  1  0.000  0.624  0.039  1.0
  Ir  Ir25  1  0.000  0.376  0.961  1.0
  Ir  Ir26  1  0.000  0.920  0.278  1.0
  Ir  Ir27  1  0.000  0.080  0.722  1.0
  Ir  Ir28  1  0.000  0.580  0.278  1.0
  Ir  Ir29  1  0.000  0.420  0.722  1.0
[/CIF]
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