The compound described by Sc2TiIr5B2 crystallizes in the tetragonal P4/mbm space group. Sc(1) is bonded in a 13-coordinate geometry to two equivalent Ir(2), eight equivalent Ir(1), and three equivalent B(1) atoms. Ti(1) is bonded in a body-centered cubic geometry to eight equivalent Ir(1) atoms. There are two inequivalent Ir sites. In the first Ir site, Ir(1) is bonded in a 8-coordinate geometry to four equivalent Sc(1), two equivalent Ti(1), and two equivalent B(1) atoms. In the second Ir site, Ir(2) is bonded in a 8-coordinate geometry to four equivalent Sc(1) and four equivalent B(1) atoms. B(1) is bonded in a 9-coordinate geometry to three equivalent Sc(1), two equivalent Ir(2), and four equivalent Ir(1) atoms. is represented by the CIF file [CIF]
data_Sc2TiB2Ir5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.389
_cell_length_b   9.389
_cell_length_c   3.151
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   277.787
_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
  Sc  Sc0  1  0.675  0.175  0.000  1.0
  Sc  Sc1  1  0.325  0.825  0.000  1.0
  Sc  Sc2  1  0.175  0.325  0.000  1.0
  Sc  Sc3  1  0.825  0.675  0.000  1.0
  Ti  Ti4  1  0.000  0.000  0.000  1.0
  Ti  Ti5  1  0.500  0.500  0.000  1.0
  B  B6  1  0.122  0.622  0.000  1.0
  B  B7  1  0.878  0.378  0.000  1.0
  B  B8  1  0.622  0.878  0.000  1.0
  B  B9  1  0.378  0.122  0.000  1.0
  Ir  Ir10  1  0.217  0.071  0.500  1.0
  Ir  Ir11  1  0.783  0.929  0.500  1.0
  Ir  Ir12  1  0.071  0.783  0.500  1.0
  Ir  Ir13  1  0.717  0.429  0.500  1.0
  Ir  Ir14  1  0.929  0.217  0.500  1.0
  Ir  Ir15  1  0.283  0.571  0.500  1.0
  Ir  Ir16  1  0.571  0.717  0.500  1.0
  Ir  Ir17  1  0.429  0.283  0.500  1.0
  Ir  Ir18  1  0.500  0.000  0.500  1.0
  Ir  Ir19  1  0.000  0.500  0.500  1.0
[/CIF]
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The compound described by Sc2TiIr5B2 crystallizes in the tetragonal P4/mbm space group. Sc(1) is bonded in a 13-coordinate geometry to two equivalent Ir(2), eight equivalent Ir(1), and three equivalent B(1) atoms. Ti(1) is bonded in a body-centered cubic geometry to eight equivalent Ir(1) atoms. There are two inequivalent Ir sites. In the first Ir site, Ir(1) is bonded in a 8-coordinate geometry to four equivalent Sc(1), two equivalent Ti(1), and two equivalent B(1) atoms. In the second Ir site, Ir(2) is bonded in a 8-coordinate geometry to four equivalent Sc(1) and four equivalent B(1) atoms. B(1) is bonded in a 9-coordinate geometry to three equivalent Sc(1), two equivalent Ir(2), and four equivalent Ir(1) atoms. is represented by the CIF file [CIF]
data_Sc2TiB2Ir5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.389
_cell_length_b   9.389
_cell_length_c   3.151
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   277.787
_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
  Sc  Sc0  1  0.675  0.175  0.000  1.0
  Sc  Sc1  1  0.325  0.825  0.000  1.0
  Sc  Sc2  1  0.175  0.325  0.000  1.0
  Sc  Sc3  1  0.825  0.675  0.000  1.0
  Ti  Ti4  1  0.000  0.000  0.000  1.0
  Ti  Ti5  1  0.500  0.500  0.000  1.0
  B  B6  1  0.122  0.622  0.000  1.0
  B  B7  1  0.878  0.378  0.000  1.0
  B  B8  1  0.622  0.878  0.000  1.0
  B  B9  1  0.378  0.122  0.000  1.0
  Ir  Ir10  1  0.217  0.071  0.500  1.0
  Ir  Ir11  1  0.783  0.929  0.500  1.0
  Ir  Ir12  1  0.071  0.783  0.500  1.0
  Ir  Ir13  1  0.717  0.429  0.500  1.0
  Ir  Ir14  1  0.929  0.217  0.500  1.0
  Ir  Ir15  1  0.283  0.571  0.500  1.0
  Ir  Ir16  1  0.571  0.717  0.500  1.0
  Ir  Ir17  1  0.429  0.283  0.500  1.0
  Ir  Ir18  1  0.500  0.000  0.500  1.0
  Ir  Ir19  1  0.000  0.500  0.500  1.0
[/CIF]
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