The compound described by ThCrSb3 crystallizes in the orthorhombic Pbcm space group. Th(1) is bonded in a 9-coordinate geometry to one Sb(2), four equivalent Sb(1), and four equivalent Sb(3) atoms. Cr(1) is bonded to two equivalent Sb(3) and four equivalent Sb(2) atoms to form a mixture of distorted edge, face, and corner-sharing CrSb6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are three inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 8-coordinate geometry to four equivalent Th(1) and four equivalent Sb(1) atoms. In the second Sb site, Sb(2) is bonded in a 5-coordinate geometry to one Th(1) and four equivalent Cr(1) atoms. In the third Sb site, Sb(3) is bonded in a 6-coordinate geometry to four equivalent Th(1) and two equivalent Cr(1) atoms. is represented by the CIF card [CIF]
data_ThCrSb3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.200
_cell_length_b   6.315
_cell_length_c   12.956
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   507.273
_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
  Th  Th0  1  0.250  0.504  0.308  1.0
  Th  Th1  1  0.750  0.496  0.692  1.0
  Th  Th2  1  0.250  0.004  0.692  1.0
  Th  Th3  1  0.750  0.996  0.308  1.0
  Cr  Cr4  1  0.000  0.750  0.907  1.0
  Cr  Cr5  1  0.000  0.250  0.093  1.0
  Cr  Cr6  1  0.500  0.250  0.093  1.0
  Cr  Cr7  1  0.500  0.750  0.907  1.0
  Sb  Sb8  1  0.000  0.750  0.501  1.0
  Sb  Sb9  1  0.000  0.250  0.499  1.0
  Sb  Sb10  1  0.500  0.250  0.499  1.0
  Sb  Sb11  1  0.500  0.750  0.501  1.0
  Sb  Sb12  1  0.250  0.595  0.061  1.0
  Sb  Sb13  1  0.750  0.405  0.939  1.0
  Sb  Sb14  1  0.250  0.095  0.939  1.0
  Sb  Sb15  1  0.750  0.905  0.061  1.0
  Sb  Sb16  1  0.250  0.005  0.230  1.0
  Sb  Sb17  1  0.750  0.995  0.770  1.0
  Sb  Sb18  1  0.250  0.505  0.770  1.0
  Sb  Sb19  1  0.750  0.495  0.230  1.0
[/CIF]
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The compound described by ThCrSb3 crystallizes in the orthorhombic Pbcm space group. Th(1) is bonded in a 9-coordinate geometry to one Sb(2), four equivalent Sb(1), and four equivalent Sb(3) atoms. Cr(1) is bonded to two equivalent Sb(3) and four equivalent Sb(2) atoms to form a mixture of distorted edge, face, and corner-sharing CrSb6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are three inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 8-coordinate geometry to four equivalent Th(1) and four equivalent Sb(1) atoms. In the second Sb site, Sb(2) is bonded in a 5-coordinate geometry to one Th(1) and four equivalent Cr(1) atoms. In the third Sb site, Sb(3) is bonded in a 6-coordinate geometry to four equivalent Th(1) and two equivalent Cr(1) atoms. is represented by the CIF card [CIF]
data_ThCrSb3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.200
_cell_length_b   6.315
_cell_length_c   12.956
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   507.273
_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
  Th  Th0  1  0.250  0.504  0.308  1.0
  Th  Th1  1  0.750  0.496  0.692  1.0
  Th  Th2  1  0.250  0.004  0.692  1.0
  Th  Th3  1  0.750  0.996  0.308  1.0
  Cr  Cr4  1  0.000  0.750  0.907  1.0
  Cr  Cr5  1  0.000  0.250  0.093  1.0
  Cr  Cr6  1  0.500  0.250  0.093  1.0
  Cr  Cr7  1  0.500  0.750  0.907  1.0
  Sb  Sb8  1  0.000  0.750  0.501  1.0
  Sb  Sb9  1  0.000  0.250  0.499  1.0
  Sb  Sb10  1  0.500  0.250  0.499  1.0
  Sb  Sb11  1  0.500  0.750  0.501  1.0
  Sb  Sb12  1  0.250  0.595  0.061  1.0
  Sb  Sb13  1  0.750  0.405  0.939  1.0
  Sb  Sb14  1  0.250  0.095  0.939  1.0
  Sb  Sb15  1  0.750  0.905  0.061  1.0
  Sb  Sb16  1  0.250  0.005  0.230  1.0
  Sb  Sb17  1  0.750  0.995  0.770  1.0
  Sb  Sb18  1  0.250  0.505  0.770  1.0
  Sb  Sb19  1  0.750  0.495  0.230  1.0
[/CIF]
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