The material described by Th2Al2C3 crystallizes in the orthorhombic Pnnm space group. Th(1) is bonded to two equivalent C(2) and four equivalent C(1) atoms to form a mixture of distorted edge and corner-sharing ThC6 octahedra. The corner-sharing octahedral tilt angles range from 0-19°. Al(1) is bonded in a trigonal non-coplanar geometry to one C(2) and two equivalent C(1) atoms. There are two inequivalent C sites. In the first C site, C(1) is bonded to four equivalent Th(1) and two equivalent Al(1) atoms to form a mixture of distorted edge and corner-sharing CTh4Al2 octahedra. The corner-sharing octahedral tilt angles range from 19-62°. In the second C site, C(2) is bonded to four equivalent Th(1) and two equivalent Al(1) atoms to form a mixture of edge and corner-sharing CTh4Al2 octahedra. The corner-sharing octahedral tilt angles range from 22-62°. is represented by the CIF card [CIF]
data_Th2Al2C3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.508
_cell_length_b   5.434
_cell_length_c   11.589
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   220.940
_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
  Th  Th0  1  0.500  0.823  0.149  1.0
  Th  Th1  1  0.000  0.323  0.351  1.0
  Th  Th2  1  0.000  0.677  0.649  1.0
  Th  Th3  1  0.500  0.177  0.851  1.0
  Al  Al4  1  0.500  0.814  0.415  1.0
  Al  Al5  1  0.000  0.314  0.085  1.0
  Al  Al6  1  0.500  0.186  0.585  1.0
  Al  Al7  1  0.000  0.686  0.915  1.0
  C  C8  1  0.000  0.169  0.688  1.0
  C  C9  1  0.500  0.669  0.812  1.0
  C  C10  1  0.000  0.831  0.312  1.0
  C  C11  1  0.000  0.000  0.000  1.0
  C  C12  1  0.500  0.331  0.188  1.0
  C  C13  1  0.500  0.500  0.500  1.0
[/CIF]
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The material described by Th2Al2C3 crystallizes in the orthorhombic Pnnm space group. Th(1) is bonded to two equivalent C(2) and four equivalent C(1) atoms to form a mixture of distorted edge and corner-sharing ThC6 octahedra. The corner-sharing octahedral tilt angles range from 0-19°. Al(1) is bonded in a trigonal non-coplanar geometry to one C(2) and two equivalent C(1) atoms. There are two inequivalent C sites. In the first C site, C(1) is bonded to four equivalent Th(1) and two equivalent Al(1) atoms to form a mixture of distorted edge and corner-sharing CTh4Al2 octahedra. The corner-sharing octahedral tilt angles range from 19-62°. In the second C site, C(2) is bonded to four equivalent Th(1) and two equivalent Al(1) atoms to form a mixture of edge and corner-sharing CTh4Al2 octahedra. The corner-sharing octahedral tilt angles range from 22-62°. is represented by the CIF card [CIF]
data_Th2Al2C3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.508
_cell_length_b   5.434
_cell_length_c   11.589
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   220.940
_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
  Th  Th0  1  0.500  0.823  0.149  1.0
  Th  Th1  1  0.000  0.323  0.351  1.0
  Th  Th2  1  0.000  0.677  0.649  1.0
  Th  Th3  1  0.500  0.177  0.851  1.0
  Al  Al4  1  0.500  0.814  0.415  1.0
  Al  Al5  1  0.000  0.314  0.085  1.0
  Al  Al6  1  0.500  0.186  0.585  1.0
  Al  Al7  1  0.000  0.686  0.915  1.0
  C  C8  1  0.000  0.169  0.688  1.0
  C  C9  1  0.500  0.669  0.812  1.0
  C  C10  1  0.000  0.831  0.312  1.0
  C  C11  1  0.000  0.000  0.000  1.0
  C  C12  1  0.500  0.331  0.188  1.0
  C  C13  1  0.500  0.500  0.500  1.0
[/CIF]
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