The structure described by Sc3IrC4 crystallizes in the monoclinic C2/m space group. There are three inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a 8-coordinate geometry to four equivalent C(1) and four equivalent C(2) atoms. In the second Sc site, Sc(2) is bonded in a 6-coordinate geometry to two equivalent C(1) and four equivalent C(2) atoms. In the third Sc site, Sc(3) is bonded in a 6-coordinate geometry to two equivalent C(2) and four equivalent C(1) atoms. Ir(1) is bonded in a distorted square co-planar geometry to two equivalent C(1) and two equivalent C(2) atoms. There are two inequivalent C sites. In the first C site, C(1) is bonded to one Sc(2), two equivalent Sc(1), two equivalent Sc(3), one Ir(1), and one C(1) atom to form a mixture of distorted face, corner, and edge-sharing CSc5IrC pentagonal bipyramids. In the second C site, C(2) is bonded to one Sc(3), two equivalent Sc(1), two equivalent Sc(2), one Ir(1), and one C(2) atom to form a mixture of distorted face, corner, and edge-sharing CSc5IrC pentagonal bipyramids. is represented by the CIF card [CIF]
data_Sc3IrC4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.615
_cell_length_b   5.616
_cell_length_c   6.745
_cell_angle_alpha   65.396
_cell_angle_beta   83.927
_cell_angle_gamma   75.280
_symmetry_Int_Tables_number   1
_cell_volume   187.022
_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  0.236  0.238  0.000  1.0
  Sc  Sc1  1  0.500  0.691  0.618  1.0
  Sc  Sc2  1  0.000  0.810  0.379  1.0
  Sc  Sc3  1  0.500  0.309  0.382  1.0
  Sc  Sc4  1  0.764  0.762  0.000  1.0
  Sc  Sc5  1  0.000  0.190  0.621  1.0
  Ir  Ir6  1  0.728  0.272  0.000  1.0
  Ir  Ir7  1  0.272  0.728  0.000  1.0
  C  C8  1  0.082  0.710  0.742  1.0
  C  C9  1  0.082  0.452  0.258  1.0
  C  C10  1  0.918  0.548  0.742  1.0
  C  C11  1  0.918  0.290  0.258  1.0
  C  C12  1  0.419  0.791  0.255  1.0
  C  C13  1  0.581  0.209  0.745  1.0
  C  C14  1  0.419  0.046  0.745  1.0
  C  C15  1  0.581  0.954  0.255  1.0
[/CIF]
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The structure described by Sc3IrC4 crystallizes in the monoclinic C2/m space group. There are three inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a 8-coordinate geometry to four equivalent C(1) and four equivalent C(2) atoms. In the second Sc site, Sc(2) is bonded in a 6-coordinate geometry to two equivalent C(1) and four equivalent C(2) atoms. In the third Sc site, Sc(3) is bonded in a 6-coordinate geometry to two equivalent C(2) and four equivalent C(1) atoms. Ir(1) is bonded in a distorted square co-planar geometry to two equivalent C(1) and two equivalent C(2) atoms. There are two inequivalent C sites. In the first C site, C(1) is bonded to one Sc(2), two equivalent Sc(1), two equivalent Sc(3), one Ir(1), and one C(1) atom to form a mixture of distorted face, corner, and edge-sharing CSc5IrC pentagonal bipyramids. In the second C site, C(2) is bonded to one Sc(3), two equivalent Sc(1), two equivalent Sc(2), one Ir(1), and one C(2) atom to form a mixture of distorted face, corner, and edge-sharing CSc5IrC pentagonal bipyramids. is represented by the CIF card [CIF]
data_Sc3IrC4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.615
_cell_length_b   5.616
_cell_length_c   6.745
_cell_angle_alpha   65.396
_cell_angle_beta   83.927
_cell_angle_gamma   75.280
_symmetry_Int_Tables_number   1
_cell_volume   187.022
_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  0.236  0.238  0.000  1.0
  Sc  Sc1  1  0.500  0.691  0.618  1.0
  Sc  Sc2  1  0.000  0.810  0.379  1.0
  Sc  Sc3  1  0.500  0.309  0.382  1.0
  Sc  Sc4  1  0.764  0.762  0.000  1.0
  Sc  Sc5  1  0.000  0.190  0.621  1.0
  Ir  Ir6  1  0.728  0.272  0.000  1.0
  Ir  Ir7  1  0.272  0.728  0.000  1.0
  C  C8  1  0.082  0.710  0.742  1.0
  C  C9  1  0.082  0.452  0.258  1.0
  C  C10  1  0.918  0.548  0.742  1.0
  C  C11  1  0.918  0.290  0.258  1.0
  C  C12  1  0.419  0.791  0.255  1.0
  C  C13  1  0.581  0.209  0.745  1.0
  C  C14  1  0.419  0.046  0.745  1.0
  C  C15  1  0.581  0.954  0.255  1.0
[/CIF]
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