The material described by Ir4Cu2B3 crystallizes in the orthorhombic Amm2 space group. There are four inequivalent Ir sites. In the first Ir site, Ir(1) is bonded in a 8-coordinate geometry to four equivalent Cu(2) and four equivalent B(2) atoms. In the second Ir site, Ir(2) is bonded in a 8-coordinate geometry to four equivalent Cu(1) and four equivalent B(1) atoms. In the third Ir site, Ir(3) is bonded in a 4-coordinate geometry to two equivalent B(2) and two equivalent B(3) atoms. In the fourth Ir site, Ir(4) is bonded to two equivalent B(1) and four equivalent B(3) atoms to form a mixture of distorted face, corner, and edge-sharing IrB6 pentagonal pyramids. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 9-coordinate geometry to four equivalent Ir(2), four equivalent Cu(2), and one B(1) atom. In the second Cu site, Cu(2) is bonded in a 9-coordinate geometry to four equivalent Ir(1), four equivalent Cu(1), and one B(2) atom. There are three inequivalent B sites. In the first B site, B(1) is bonded in a 6-coordinate geometry to two equivalent Ir(4), four equivalent Ir(2), and one Cu(1) atom. In the second B site, B(2) is bonded in a 6-coordinate geometry to two equivalent Ir(3), four equivalent Ir(1), and one Cu(2) atom. In the third B site, B(3) is bonded to two equivalent Ir(3) and four equivalent Ir(4) atoms to form a mixture of distorted face, corner, and edge-sharing BIr6 pentagonal pyramids. is represented by the CIF card [CIF]
data_Cu2B3Ir4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.838
_cell_length_b   12.838
_cell_length_c   2.808
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   167.302
_symmetry_Int_Tables_number   1
_cell_volume   101.739
_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
  Cu  Cu0  1  0.277  0.723  0.500  1.0
  Cu  Cu1  1  0.721  0.279  0.000  1.0
  B  B2  1  0.382  0.618  0.500  1.0
  B  B3  1  0.615  0.385  0.000  1.0
  B  B4  1  0.990  0.010  0.500  1.0
  Ir  Ir5  1  0.151  0.849  0.500  1.0
  Ir  Ir6  1  0.848  0.152  0.000  1.0
  Ir  Ir7  1  0.551  0.449  0.500  1.0
  Ir  Ir8  1  0.450  0.550  0.000  1.0
[/CIF]
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The material described by Ir4Cu2B3 crystallizes in the orthorhombic Amm2 space group. There are four inequivalent Ir sites. In the first Ir site, Ir(1) is bonded in a 8-coordinate geometry to four equivalent Cu(2) and four equivalent B(2) atoms. In the second Ir site, Ir(2) is bonded in a 8-coordinate geometry to four equivalent Cu(1) and four equivalent B(1) atoms. In the third Ir site, Ir(3) is bonded in a 4-coordinate geometry to two equivalent B(2) and two equivalent B(3) atoms. In the fourth Ir site, Ir(4) is bonded to two equivalent B(1) and four equivalent B(3) atoms to form a mixture of distorted face, corner, and edge-sharing IrB6 pentagonal pyramids. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 9-coordinate geometry to four equivalent Ir(2), four equivalent Cu(2), and one B(1) atom. In the second Cu site, Cu(2) is bonded in a 9-coordinate geometry to four equivalent Ir(1), four equivalent Cu(1), and one B(2) atom. There are three inequivalent B sites. In the first B site, B(1) is bonded in a 6-coordinate geometry to two equivalent Ir(4), four equivalent Ir(2), and one Cu(1) atom. In the second B site, B(2) is bonded in a 6-coordinate geometry to two equivalent Ir(3), four equivalent Ir(1), and one Cu(2) atom. In the third B site, B(3) is bonded to two equivalent Ir(3) and four equivalent Ir(4) atoms to form a mixture of distorted face, corner, and edge-sharing BIr6 pentagonal pyramids. is represented by the CIF card [CIF]
data_Cu2B3Ir4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.838
_cell_length_b   12.838
_cell_length_c   2.808
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   167.302
_symmetry_Int_Tables_number   1
_cell_volume   101.739
_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
  Cu  Cu0  1  0.277  0.723  0.500  1.0
  Cu  Cu1  1  0.721  0.279  0.000  1.0
  B  B2  1  0.382  0.618  0.500  1.0
  B  B3  1  0.615  0.385  0.000  1.0
  B  B4  1  0.990  0.010  0.500  1.0
  Ir  Ir5  1  0.151  0.849  0.500  1.0
  Ir  Ir6  1  0.848  0.152  0.000  1.0
  Ir  Ir7  1  0.551  0.449  0.500  1.0
  Ir  Ir8  1  0.450  0.550  0.000  1.0
[/CIF]
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