The material structure described by Th2IrSi3 is hexagonal omega structure-derived structured and crystallizes in the orthorhombic Imm2 space group. There are two inequivalent Th sites. In the first Th site, Th(1) is bonded to four equivalent Ir(1), two equivalent Si(1), two equivalent Si(3), and four equivalent Si(2) atoms to form ThSi8Ir4 cuboctahedra that share edges with four equivalent Th(1)Si8Ir4 cuboctahedra, edges with eight equivalent Th(2)Si10Ir2 cuboctahedra, faces with four equivalent Th(2)Si10Ir2 cuboctahedra, and faces with four equivalent Th(1)Si8Ir4 cuboctahedra. In the second Th site, Th(2) is bonded to two equivalent Ir(1), two equivalent Si(2), four equivalent Si(1), and four equivalent Si(3) atoms to form ThSi10Ir2 cuboctahedra that share edges with four equivalent Th(2)Si10Ir2 cuboctahedra, edges with eight equivalent Th(1)Si8Ir4 cuboctahedra, faces with four equivalent Th(2)Si10Ir2 cuboctahedra, and faces with four equivalent Th(1)Si8Ir4 cuboctahedra. Ir(1) is bonded in a 9-coordinate geometry to two equivalent Th(2), four equivalent Th(1), one Si(2), and two equivalent Si(1) atoms. There are three inequivalent Si sites. In the first Si site, Si(1) is bonded in a 9-coordinate geometry to two equivalent Th(1), four equivalent Th(2), two equivalent Ir(1), and one Si(3) atom. In the second Si site, Si(2) is bonded in a 9-coordinate geometry to two equivalent Th(2), four equivalent Th(1), one Ir(1), and two equivalent Si(3) atoms. In the third Si site, Si(3) is bonded in a 9-coordinate geometry to two equivalent Th(1), four equivalent Th(2), one Si(1), and two equivalent Si(2) atoms. is represented by the CIF file [CIF]
data_Th2Si3Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.693
_cell_length_b   7.693
_cell_length_c   7.693
_cell_angle_alpha   148.844
_cell_angle_beta   148.123
_cell_angle_gamma   45.174
_symmetry_Int_Tables_number   1
_cell_volume   123.980
_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
  Th  Th0  1  0.752  0.252  0.500  1.0
  Th  Th1  1  0.001  0.001  0.000  1.0
  Si  Si2  1  0.584  0.584  0.000  1.0
  Si  Si3  1  0.331  0.831  0.500  1.0
  Si  Si4  1  0.417  0.417  0.000  1.0
  Ir  Ir5  1  0.165  0.665  0.500  1.0
[/CIF]
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The material structure described by Th2IrSi3 is hexagonal omega structure-derived structured and crystallizes in the orthorhombic Imm2 space group. There are two inequivalent Th sites. In the first Th site, Th(1) is bonded to four equivalent Ir(1), two equivalent Si(1), two equivalent Si(3), and four equivalent Si(2) atoms to form ThSi8Ir4 cuboctahedra that share edges with four equivalent Th(1)Si8Ir4 cuboctahedra, edges with eight equivalent Th(2)Si10Ir2 cuboctahedra, faces with four equivalent Th(2)Si10Ir2 cuboctahedra, and faces with four equivalent Th(1)Si8Ir4 cuboctahedra. In the second Th site, Th(2) is bonded to two equivalent Ir(1), two equivalent Si(2), four equivalent Si(1), and four equivalent Si(3) atoms to form ThSi10Ir2 cuboctahedra that share edges with four equivalent Th(2)Si10Ir2 cuboctahedra, edges with eight equivalent Th(1)Si8Ir4 cuboctahedra, faces with four equivalent Th(2)Si10Ir2 cuboctahedra, and faces with four equivalent Th(1)Si8Ir4 cuboctahedra. Ir(1) is bonded in a 9-coordinate geometry to two equivalent Th(2), four equivalent Th(1), one Si(2), and two equivalent Si(1) atoms. There are three inequivalent Si sites. In the first Si site, Si(1) is bonded in a 9-coordinate geometry to two equivalent Th(1), four equivalent Th(2), two equivalent Ir(1), and one Si(3) atom. In the second Si site, Si(2) is bonded in a 9-coordinate geometry to two equivalent Th(2), four equivalent Th(1), one Ir(1), and two equivalent Si(3) atoms. In the third Si site, Si(3) is bonded in a 9-coordinate geometry to two equivalent Th(1), four equivalent Th(2), one Si(1), and two equivalent Si(2) atoms. is represented by the CIF file [CIF]
data_Th2Si3Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.693
_cell_length_b   7.693
_cell_length_c   7.693
_cell_angle_alpha   148.844
_cell_angle_beta   148.123
_cell_angle_gamma   45.174
_symmetry_Int_Tables_number   1
_cell_volume   123.980
_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
  Th  Th0  1  0.752  0.252  0.500  1.0
  Th  Th1  1  0.001  0.001  0.000  1.0
  Si  Si2  1  0.584  0.584  0.000  1.0
  Si  Si3  1  0.331  0.831  0.500  1.0
  Si  Si4  1  0.417  0.417  0.000  1.0
  Ir  Ir5  1  0.165  0.665  0.500  1.0
[/CIF]
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