The material structure described by ThSc3 is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. Th(1) is bonded to four equivalent Sc(2) and eight equivalent Sc(1) atoms to form ThSc12 cuboctahedra that share corners with four equivalent Th(1)Sc12 cuboctahedra, corners with eight equivalent Sc(2)Th4Sc8 cuboctahedra, edges with eight equivalent Th(1)Sc12 cuboctahedra, edges with sixteen equivalent Sc(1)Th4Sc8 cuboctahedra, faces with four equivalent Th(1)Sc12 cuboctahedra, faces with six equivalent Sc(2)Th4Sc8 cuboctahedra, and faces with eight equivalent Sc(1)Th4Sc8 cuboctahedra. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded to four equivalent Th(1), four equivalent Sc(1), and four equivalent Sc(2) atoms to form ScTh4Sc8 cuboctahedra that share corners with twelve equivalent Sc(1)Th4Sc8 cuboctahedra, edges with eight equivalent Th(1)Sc12 cuboctahedra, edges with eight equivalent Sc(1)Th4Sc8 cuboctahedra, edges with eight equivalent Sc(2)Th4Sc8 cuboctahedra, faces with four equivalent Th(1)Sc12 cuboctahedra, faces with four equivalent Sc(2)Th4Sc8 cuboctahedra, and faces with ten equivalent Sc(1)Th4Sc8 cuboctahedra. In the second Sc site, Sc(2) is bonded to four equivalent Th(1) and eight equivalent Sc(1) atoms to form ScTh4Sc8 cuboctahedra that share corners with four equivalent Sc(2)Th4Sc8 cuboctahedra, corners with eight equivalent Th(1)Sc12 cuboctahedra, edges with eight equivalent Sc(2)Th4Sc8 cuboctahedra, edges with sixteen equivalent Sc(1)Th4Sc8 cuboctahedra, faces with four equivalent Sc(2)Th4Sc8 cuboctahedra, faces with six equivalent Th(1)Sc12 cuboctahedra, and faces with eight equivalent Sc(1)Th4Sc8 cuboctahedra. is represented by the CIF card [CIF]
data_ThSc3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.651
_cell_length_b   5.651
_cell_length_c   5.651
_cell_angle_alpha   128.684
_cell_angle_beta   128.684
_cell_angle_gamma   75.519
_symmetry_Int_Tables_number   1
_cell_volume   106.974
_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  0.000  0.000  0.000  1.0
  Sc  Sc1  1  0.750  0.250  0.500  1.0
  Sc  Sc2  1  0.250  0.750  0.500  1.0
  Sc  Sc3  1  0.500  0.500  0.000  1.0
[/CIF]
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The material structure described by ThSc3 is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. Th(1) is bonded to four equivalent Sc(2) and eight equivalent Sc(1) atoms to form ThSc12 cuboctahedra that share corners with four equivalent Th(1)Sc12 cuboctahedra, corners with eight equivalent Sc(2)Th4Sc8 cuboctahedra, edges with eight equivalent Th(1)Sc12 cuboctahedra, edges with sixteen equivalent Sc(1)Th4Sc8 cuboctahedra, faces with four equivalent Th(1)Sc12 cuboctahedra, faces with six equivalent Sc(2)Th4Sc8 cuboctahedra, and faces with eight equivalent Sc(1)Th4Sc8 cuboctahedra. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded to four equivalent Th(1), four equivalent Sc(1), and four equivalent Sc(2) atoms to form ScTh4Sc8 cuboctahedra that share corners with twelve equivalent Sc(1)Th4Sc8 cuboctahedra, edges with eight equivalent Th(1)Sc12 cuboctahedra, edges with eight equivalent Sc(1)Th4Sc8 cuboctahedra, edges with eight equivalent Sc(2)Th4Sc8 cuboctahedra, faces with four equivalent Th(1)Sc12 cuboctahedra, faces with four equivalent Sc(2)Th4Sc8 cuboctahedra, and faces with ten equivalent Sc(1)Th4Sc8 cuboctahedra. In the second Sc site, Sc(2) is bonded to four equivalent Th(1) and eight equivalent Sc(1) atoms to form ScTh4Sc8 cuboctahedra that share corners with four equivalent Sc(2)Th4Sc8 cuboctahedra, corners with eight equivalent Th(1)Sc12 cuboctahedra, edges with eight equivalent Sc(2)Th4Sc8 cuboctahedra, edges with sixteen equivalent Sc(1)Th4Sc8 cuboctahedra, faces with four equivalent Sc(2)Th4Sc8 cuboctahedra, faces with six equivalent Th(1)Sc12 cuboctahedra, and faces with eight equivalent Sc(1)Th4Sc8 cuboctahedra. is represented by the CIF card [CIF]
data_ThSc3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.651
_cell_length_b   5.651
_cell_length_c   5.651
_cell_angle_alpha   128.684
_cell_angle_beta   128.684
_cell_angle_gamma   75.519
_symmetry_Int_Tables_number   1
_cell_volume   106.974
_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  0.000  0.000  0.000  1.0
  Sc  Sc1  1  0.750  0.250  0.500  1.0
  Sc  Sc2  1  0.250  0.750  0.500  1.0
  Sc  Sc3  1  0.500  0.500  0.000  1.0
[/CIF]
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