The structure described by ThYC3 is Plutonium carbide-derived structured and crystallizes in the cubic I2_13 space group. Th(1) is bonded in a 9-coordinate geometry to three equivalent C(2) and six equivalent C(1) atoms. Y(1) is bonded in a 6-coordinate geometry to three equivalent C(1) and three equivalent C(2) atoms. There are two inequivalent C sites. In the first C site, C(2) is bonded to two equivalent Th(1), two equivalent Y(1), and one C(1) atom to form distorted CY2Th2C trigonal bipyramids that share corners with twelve equivalent C(1)Y2Th4C pentagonal bipyramids, edges with three equivalent C(1)Y2Th4C pentagonal bipyramids, and edges with four equivalent C(2)Y2Th2C trigonal bipyramids. In the second C site, C(1) is bonded to four equivalent Th(1), two equivalent Y(1), and one C(2) atom to form distorted CY2Th4C pentagonal bipyramids that share corners with eight equivalent C(1)Y2Th4C pentagonal bipyramids, corners with twelve equivalent C(2)Y2Th2C trigonal bipyramids, edges with two equivalent C(1)Y2Th4C pentagonal bipyramids, edges with three equivalent C(2)Y2Th2C trigonal bipyramids, and faces with four equivalent C(1)Y2Th4C pentagonal bipyramids. is represented by the CIF file [CIF]
data_YThC3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.299
_cell_length_b   7.299
_cell_length_c   7.299
_cell_angle_alpha   109.471
_cell_angle_beta   109.471
_cell_angle_gamma   109.471
_symmetry_Int_Tables_number   1
_cell_volume   299.338
_cell_formula_units_Z   4
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
  Y  Y0  1  0.096  0.500  0.000  1.0
  Y  Y1  1  0.404  0.404  0.404  1.0
  Y  Y2  1  0.000  0.096  0.500  1.0
  Y  Y3  1  0.500  0.000  0.096  1.0
  Th  Th4  1  0.905  0.905  0.905  1.0
  Th  Th5  1  0.595  0.500  0.000  1.0
  Th  Th6  1  0.000  0.595  0.500  1.0
  Th  Th7  1  0.500  0.000  0.595  1.0
  C  C8  1  0.750  0.451  0.701  1.0
  C  C9  1  0.250  0.049  0.799  1.0
  C  C10  1  0.250  0.212  0.962  1.0
  C  C11  1  0.750  0.288  0.538  1.0
  C  C12  1  0.049  0.799  0.250  1.0
  C  C13  1  0.451  0.701  0.750  1.0
  C  C14  1  0.288  0.538  0.750  1.0
  C  C15  1  0.212  0.962  0.250  1.0
  C  C16  1  0.701  0.750  0.451  1.0
  C  C17  1  0.799  0.250  0.049  1.0
  C  C18  1  0.962  0.250  0.212  1.0
  C  C19  1  0.538  0.750  0.288  1.0
[/CIF]
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The structure described by ThYC3 is Plutonium carbide-derived structured and crystallizes in the cubic I2_13 space group. Th(1) is bonded in a 9-coordinate geometry to three equivalent C(2) and six equivalent C(1) atoms. Y(1) is bonded in a 6-coordinate geometry to three equivalent C(1) and three equivalent C(2) atoms. There are two inequivalent C sites. In the first C site, C(2) is bonded to two equivalent Th(1), two equivalent Y(1), and one C(1) atom to form distorted CY2Th2C trigonal bipyramids that share corners with twelve equivalent C(1)Y2Th4C pentagonal bipyramids, edges with three equivalent C(1)Y2Th4C pentagonal bipyramids, and edges with four equivalent C(2)Y2Th2C trigonal bipyramids. In the second C site, C(1) is bonded to four equivalent Th(1), two equivalent Y(1), and one C(2) atom to form distorted CY2Th4C pentagonal bipyramids that share corners with eight equivalent C(1)Y2Th4C pentagonal bipyramids, corners with twelve equivalent C(2)Y2Th2C trigonal bipyramids, edges with two equivalent C(1)Y2Th4C pentagonal bipyramids, edges with three equivalent C(2)Y2Th2C trigonal bipyramids, and faces with four equivalent C(1)Y2Th4C pentagonal bipyramids. is represented by the CIF file [CIF]
data_YThC3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.299
_cell_length_b   7.299
_cell_length_c   7.299
_cell_angle_alpha   109.471
_cell_angle_beta   109.471
_cell_angle_gamma   109.471
_symmetry_Int_Tables_number   1
_cell_volume   299.338
_cell_formula_units_Z   4
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
  Y  Y0  1  0.096  0.500  0.000  1.0
  Y  Y1  1  0.404  0.404  0.404  1.0
  Y  Y2  1  0.000  0.096  0.500  1.0
  Y  Y3  1  0.500  0.000  0.096  1.0
  Th  Th4  1  0.905  0.905  0.905  1.0
  Th  Th5  1  0.595  0.500  0.000  1.0
  Th  Th6  1  0.000  0.595  0.500  1.0
  Th  Th7  1  0.500  0.000  0.595  1.0
  C  C8  1  0.750  0.451  0.701  1.0
  C  C9  1  0.250  0.049  0.799  1.0
  C  C10  1  0.250  0.212  0.962  1.0
  C  C11  1  0.750  0.288  0.538  1.0
  C  C12  1  0.049  0.799  0.250  1.0
  C  C13  1  0.451  0.701  0.750  1.0
  C  C14  1  0.288  0.538  0.750  1.0
  C  C15  1  0.212  0.962  0.250  1.0
  C  C16  1  0.701  0.750  0.451  1.0
  C  C17  1  0.799  0.250  0.049  1.0
  C  C18  1  0.962  0.250  0.212  1.0
  C  C19  1  0.538  0.750  0.288  1.0
[/CIF]
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