The material structure described by Th2FeSi3 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 Fe(1), two equivalent Si(1), two equivalent Si(3), and four equivalent Si(2) atoms to form ThFe4Si8 cuboctahedra that share edges with four equivalent Th(1)Fe4Si8 cuboctahedra, edges with eight equivalent Th(2)Fe2Si10 cuboctahedra, faces with four equivalent Th(2)Fe2Si10 cuboctahedra, and faces with four equivalent Th(1)Fe4Si8 cuboctahedra. In the second Th site, Th(2) is bonded to two equivalent Fe(1), two equivalent Si(2), four equivalent Si(1), and four equivalent Si(3) atoms to form ThFe2Si10 cuboctahedra that share edges with four equivalent Th(2)Fe2Si10 cuboctahedra, edges with eight equivalent Th(1)Fe4Si8 cuboctahedra, faces with four equivalent Th(2)Fe2Si10 cuboctahedra, and faces with four equivalent Th(1)Fe4Si8 cuboctahedra. Fe(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 Fe(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 Fe(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 card [CIF]
data_Th2FeSi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.642
_cell_length_b   7.642
_cell_length_c   7.642
_cell_angle_alpha   149.239
_cell_angle_beta   147.941
_cell_angle_gamma   45.024
_symmetry_Int_Tables_number   1
_cell_volume   120.762
_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  0.753  0.253  0.500  1.0
  Th  Th1  1  0.003  0.003  0.000  1.0
  Fe  Fe2  1  0.163  0.663  0.500  1.0
  Si  Si3  1  0.589  0.589  0.000  1.0
  Si  Si4  1  0.326  0.826  0.500  1.0
  Si  Si5  1  0.417  0.417  0.000  1.0
[/CIF]
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The material structure described by Th2FeSi3 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 Fe(1), two equivalent Si(1), two equivalent Si(3), and four equivalent Si(2) atoms to form ThFe4Si8 cuboctahedra that share edges with four equivalent Th(1)Fe4Si8 cuboctahedra, edges with eight equivalent Th(2)Fe2Si10 cuboctahedra, faces with four equivalent Th(2)Fe2Si10 cuboctahedra, and faces with four equivalent Th(1)Fe4Si8 cuboctahedra. In the second Th site, Th(2) is bonded to two equivalent Fe(1), two equivalent Si(2), four equivalent Si(1), and four equivalent Si(3) atoms to form ThFe2Si10 cuboctahedra that share edges with four equivalent Th(2)Fe2Si10 cuboctahedra, edges with eight equivalent Th(1)Fe4Si8 cuboctahedra, faces with four equivalent Th(2)Fe2Si10 cuboctahedra, and faces with four equivalent Th(1)Fe4Si8 cuboctahedra. Fe(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 Fe(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 Fe(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 card [CIF]
data_Th2FeSi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.642
_cell_length_b   7.642
_cell_length_c   7.642
_cell_angle_alpha   149.239
_cell_angle_beta   147.941
_cell_angle_gamma   45.024
_symmetry_Int_Tables_number   1
_cell_volume   120.762
_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  0.753  0.253  0.500  1.0
  Th  Th1  1  0.003  0.003  0.000  1.0
  Fe  Fe2  1  0.163  0.663  0.500  1.0
  Si  Si3  1  0.589  0.589  0.000  1.0
  Si  Si4  1  0.326  0.826  0.500  1.0
  Si  Si5  1  0.417  0.417  0.000  1.0
[/CIF]
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