The compound described by BaUS3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Ba(1) is bonded in a 8-coordinate geometry to two equivalent S(2) and six equivalent S(1) atoms. U(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form corner-sharing US6 octahedra. The corner-sharing octahedral tilt angles range from 28-29°. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to three equivalent Ba(1) and two equivalent U(1) atoms. In the second S site, S(2) is bonded to two equivalent Ba(1) and two equivalent U(1) atoms to form distorted corner-sharing SBa2U2 tetrahedra. is represented by the CIF card [CIF]
data_BaUS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.291
_cell_length_b   7.526
_cell_length_c   10.414
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   571.399
_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
  Ba  Ba0  1  0.983  0.059  0.250  1.0
  Ba  Ba1  1  0.483  0.441  0.750  1.0
  Ba  Ba2  1  0.517  0.559  0.250  1.0
  Ba  Ba3  1  0.017  0.941  0.750  1.0
  U  U4  1  0.500  0.000  0.000  1.0
  U  U5  1  0.000  0.500  0.000  1.0
  U  U6  1  0.000  0.500  0.500  1.0
  U  U7  1  0.500  0.000  0.500  1.0
  S  S8  1  0.707  0.297  0.454  1.0
  S  S9  1  0.207  0.203  0.546  1.0
  S  S10  1  0.793  0.797  0.046  1.0
  S  S11  1  0.293  0.703  0.954  1.0
  S  S12  1  0.293  0.703  0.546  1.0
  S  S13  1  0.793  0.797  0.454  1.0
  S  S14  1  0.207  0.203  0.954  1.0
  S  S15  1  0.707  0.297  0.046  1.0
  S  S16  1  0.087  0.480  0.250  1.0
  S  S17  1  0.587  0.020  0.750  1.0
  S  S18  1  0.413  0.980  0.250  1.0
  S  S19  1  0.913  0.520  0.750  1.0
[/CIF]
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The compound described by BaUS3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Ba(1) is bonded in a 8-coordinate geometry to two equivalent S(2) and six equivalent S(1) atoms. U(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form corner-sharing US6 octahedra. The corner-sharing octahedral tilt angles range from 28-29°. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to three equivalent Ba(1) and two equivalent U(1) atoms. In the second S site, S(2) is bonded to two equivalent Ba(1) and two equivalent U(1) atoms to form distorted corner-sharing SBa2U2 tetrahedra. is represented by the CIF card [CIF]
data_BaUS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.291
_cell_length_b   7.526
_cell_length_c   10.414
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   571.399
_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
  Ba  Ba0  1  0.983  0.059  0.250  1.0
  Ba  Ba1  1  0.483  0.441  0.750  1.0
  Ba  Ba2  1  0.517  0.559  0.250  1.0
  Ba  Ba3  1  0.017  0.941  0.750  1.0
  U  U4  1  0.500  0.000  0.000  1.0
  U  U5  1  0.000  0.500  0.000  1.0
  U  U6  1  0.000  0.500  0.500  1.0
  U  U7  1  0.500  0.000  0.500  1.0
  S  S8  1  0.707  0.297  0.454  1.0
  S  S9  1  0.207  0.203  0.546  1.0
  S  S10  1  0.793  0.797  0.046  1.0
  S  S11  1  0.293  0.703  0.954  1.0
  S  S12  1  0.293  0.703  0.546  1.0
  S  S13  1  0.793  0.797  0.454  1.0
  S  S14  1  0.207  0.203  0.954  1.0
  S  S15  1  0.707  0.297  0.046  1.0
  S  S16  1  0.087  0.480  0.250  1.0
  S  S17  1  0.587  0.020  0.750  1.0
  S  S18  1  0.413  0.980  0.250  1.0
  S  S19  1  0.913  0.520  0.750  1.0
[/CIF]
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