The material structure described by Sc5Ir15C4 crystallizes in the tetragonal P4/mmm space group. There are three inequivalent Sc sites. In the first Sc site, Sc(1) is bonded to four equivalent Ir(1), four equivalent Ir(4), and four equivalent Ir(5) atoms to form ScIr12 cuboctahedra that share corners with four equivalent Sc(2)Ir12 cuboctahedra, corners with eight equivalent Sc(1)Ir12 cuboctahedra,  a faceface with one Sc(2)Ir12 cuboctahedra, faces with five equivalent Sc(1)Ir12 cuboctahedra, and faces with four equivalent C(1)Ir6 octahedra. In the second Sc site, Sc(2) is bonded to four equivalent Ir(2), four equivalent Ir(5), and four equivalent Ir(6) atoms to form ScIr12 cuboctahedra that share corners with four equivalent Sc(1)Ir12 cuboctahedra, corners with four equivalent Sc(2)Ir12 cuboctahedra, corners with four equivalent Sc(3)Ir12 cuboctahedra,  a faceface with one Sc(1)Ir12 cuboctahedra,  a faceface with one Sc(3)Ir12 cuboctahedra, faces with four equivalent Sc(2)Ir12 cuboctahedra, faces with four equivalent C(1)Ir6 octahedra, and faces with four equivalent C(2)Ir6 octahedra. In the third Sc site, Sc(3) is bonded to four equivalent Ir(3) and eight equivalent Ir(6) atoms to form ScIr12 cuboctahedra that share corners with four equivalent Sc(3)Ir12 cuboctahedra, corners with eight equivalent Sc(2)Ir12 cuboctahedra, faces with two equivalent Sc(2)Ir12 cuboctahedra, faces with four equivalent Sc(3)Ir12 cuboctahedra, and faces with eight equivalent C(2)Ir6 octahedra. There are six inequivalent Ir sites. In the first Ir site, Ir(1) is bonded in a distorted single-bond geometry to four equivalent Sc(1) and one C(1) atom. In the second Ir site, Ir(2) is bonded in a 6-coordinate geometry to four equivalent Sc(2), one C(1), and one C(2) atom. In the third Ir site, Ir(3) is bonded to four equivalent Sc(3) and two equivalent C(2) atoms to form a mixture of distorted edge and corner-sharing IrSc4C2 octahedra. The corner-sharing octahedra are not tilted. In the fourth Ir site, Ir(4) is bonded in a distorted square co-planar geometry to four equivalent Sc(1) atoms. In the fifth Ir site, Ir(5) is bonded in a 2-coordinate geometry to two equivalent Sc(1), two equivalent Sc(2), and two equivalent C(1) atoms. In the sixth Ir site, Ir(6) is bonded in a distorted linear geometry to two equivalent Sc(2), two equivalent Sc(3), and two equivalent C(2) atoms. There are two inequivalent C sites. In the first C site, C(1) is bonded to one Ir(1), one Ir(2), and four equivalent Ir(5) atoms to form distorted CIr6 octahedra that share  a cornercorner with one C(2)Ir6 octahedra, corners with four equivalent C(1)Ir6 octahedra, faces with four equivalent Sc(1)Ir12 cuboctahedra, and faces with four equivalent Sc(2)Ir12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-22°. In the second C site, C(2) is bonded to one Ir(2), one Ir(3), and four equivalent Ir(6) atoms to form CIr6 octahedra that share  a cornercorner with one C(1)Ir6 octahedra, corners with five equivalent C(2)Ir6 octahedra, faces with four equivalent Sc(2)Ir12 cuboctahedra, and faces with four equivalent Sc(3)Ir12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-7°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sc5Ir15C4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.084
_cell_length_b   4.084
_cell_length_c   20.648
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   344.375
_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
  Sc  Sc0  1  0.000  0.000  0.908  1.0
  Sc  Sc1  1  0.000  0.000  0.092  1.0
  Sc  Sc2  1  0.000  0.000  0.298  1.0
  Sc  Sc3  1  0.000  0.000  0.500  1.0
  Sc  Sc4  1  0.000  0.000  0.702  1.0
  Ir  Ir5  1  0.500  0.500  0.911  1.0
  Ir  Ir6  1  0.500  0.500  0.089  1.0
  Ir  Ir7  1  0.500  0.500  0.299  1.0
  Ir  Ir8  1  0.500  0.500  0.500  1.0
  Ir  Ir9  1  0.500  0.500  0.701  1.0
  Ir  Ir10  1  0.500  0.000  0.000  1.0
  Ir  Ir11  1  0.500  0.000  0.202  1.0
  Ir  Ir12  1  0.500  0.000  0.402  1.0
  Ir  Ir13  1  0.500  0.000  0.598  1.0
  Ir  Ir14  1  0.500  0.000  0.798  1.0
  Ir  Ir15  1  0.000  0.500  0.000  1.0
  Ir  Ir16  1  0.000  0.500  0.202  1.0
  Ir  Ir17  1  0.000  0.500  0.402  1.0
  Ir  Ir18  1  0.000  0.500  0.598  1.0
  Ir  Ir19  1  0.000  0.500  0.798  1.0
  C  C20  1  0.500  0.500  0.183  1.0
  C  C21  1  0.500  0.500  0.396  1.0
  C  C22  1  0.500  0.500  0.604  1.0
  C  C23  1  0.500  0.500  0.817  1.0
[/CIF]
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The material structure described by Sc5Ir15C4 crystallizes in the tetragonal P4/mmm space group. There are three inequivalent Sc sites. In the first Sc site, Sc(1) is bonded to four equivalent Ir(1), four equivalent Ir(4), and four equivalent Ir(5) atoms to form ScIr12 cuboctahedra that share corners with four equivalent Sc(2)Ir12 cuboctahedra, corners with eight equivalent Sc(1)Ir12 cuboctahedra,  a faceface with one Sc(2)Ir12 cuboctahedra, faces with five equivalent Sc(1)Ir12 cuboctahedra, and faces with four equivalent C(1)Ir6 octahedra. In the second Sc site, Sc(2) is bonded to four equivalent Ir(2), four equivalent Ir(5), and four equivalent Ir(6) atoms to form ScIr12 cuboctahedra that share corners with four equivalent Sc(1)Ir12 cuboctahedra, corners with four equivalent Sc(2)Ir12 cuboctahedra, corners with four equivalent Sc(3)Ir12 cuboctahedra,  a faceface with one Sc(1)Ir12 cuboctahedra,  a faceface with one Sc(3)Ir12 cuboctahedra, faces with four equivalent Sc(2)Ir12 cuboctahedra, faces with four equivalent C(1)Ir6 octahedra, and faces with four equivalent C(2)Ir6 octahedra. In the third Sc site, Sc(3) is bonded to four equivalent Ir(3) and eight equivalent Ir(6) atoms to form ScIr12 cuboctahedra that share corners with four equivalent Sc(3)Ir12 cuboctahedra, corners with eight equivalent Sc(2)Ir12 cuboctahedra, faces with two equivalent Sc(2)Ir12 cuboctahedra, faces with four equivalent Sc(3)Ir12 cuboctahedra, and faces with eight equivalent C(2)Ir6 octahedra. There are six inequivalent Ir sites. In the first Ir site, Ir(1) is bonded in a distorted single-bond geometry to four equivalent Sc(1) and one C(1) atom. In the second Ir site, Ir(2) is bonded in a 6-coordinate geometry to four equivalent Sc(2), one C(1), and one C(2) atom. In the third Ir site, Ir(3) is bonded to four equivalent Sc(3) and two equivalent C(2) atoms to form a mixture of distorted edge and corner-sharing IrSc4C2 octahedra. The corner-sharing octahedra are not tilted. In the fourth Ir site, Ir(4) is bonded in a distorted square co-planar geometry to four equivalent Sc(1) atoms. In the fifth Ir site, Ir(5) is bonded in a 2-coordinate geometry to two equivalent Sc(1), two equivalent Sc(2), and two equivalent C(1) atoms. In the sixth Ir site, Ir(6) is bonded in a distorted linear geometry to two equivalent Sc(2), two equivalent Sc(3), and two equivalent C(2) atoms. There are two inequivalent C sites. In the first C site, C(1) is bonded to one Ir(1), one Ir(2), and four equivalent Ir(5) atoms to form distorted CIr6 octahedra that share  a cornercorner with one C(2)Ir6 octahedra, corners with four equivalent C(1)Ir6 octahedra, faces with four equivalent Sc(1)Ir12 cuboctahedra, and faces with four equivalent Sc(2)Ir12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-22°. In the second C site, C(2) is bonded to one Ir(2), one Ir(3), and four equivalent Ir(6) atoms to form CIr6 octahedra that share  a cornercorner with one C(1)Ir6 octahedra, corners with five equivalent C(2)Ir6 octahedra, faces with four equivalent Sc(2)Ir12 cuboctahedra, and faces with four equivalent Sc(3)Ir12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-7°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sc5Ir15C4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.084
_cell_length_b   4.084
_cell_length_c   20.648
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   344.375
_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
  Sc  Sc0  1  0.000  0.000  0.908  1.0
  Sc  Sc1  1  0.000  0.000  0.092  1.0
  Sc  Sc2  1  0.000  0.000  0.298  1.0
  Sc  Sc3  1  0.000  0.000  0.500  1.0
  Sc  Sc4  1  0.000  0.000  0.702  1.0
  Ir  Ir5  1  0.500  0.500  0.911  1.0
  Ir  Ir6  1  0.500  0.500  0.089  1.0
  Ir  Ir7  1  0.500  0.500  0.299  1.0
  Ir  Ir8  1  0.500  0.500  0.500  1.0
  Ir  Ir9  1  0.500  0.500  0.701  1.0
  Ir  Ir10  1  0.500  0.000  0.000  1.0
  Ir  Ir11  1  0.500  0.000  0.202  1.0
  Ir  Ir12  1  0.500  0.000  0.402  1.0
  Ir  Ir13  1  0.500  0.000  0.598  1.0
  Ir  Ir14  1  0.500  0.000  0.798  1.0
  Ir  Ir15  1  0.000  0.500  0.000  1.0
  Ir  Ir16  1  0.000  0.500  0.202  1.0
  Ir  Ir17  1  0.000  0.500  0.402  1.0
  Ir  Ir18  1  0.000  0.500  0.598  1.0
  Ir  Ir19  1  0.000  0.500  0.798  1.0
  C  C20  1  0.500  0.500  0.183  1.0
  C  C21  1  0.500  0.500  0.396  1.0
  C  C22  1  0.500  0.500  0.604  1.0
  C  C23  1  0.500  0.500  0.817  1.0
[/CIF]
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