The crystal structure described by BaUO4 crystallizes in the orthorhombic Pbcm space group. Ba(1) is bonded in a 10-coordinate geometry to two equivalent O(1), two equivalent O(2), and six equivalent O(3) atoms. U(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form corner-sharing UO6 octahedra. The corner-sharing octahedral tilt angles range from 38-45°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to two equivalent Ba(1) and two equivalent U(1) atoms. In the second O site, O(2) is bonded to two equivalent Ba(1) and two equivalent U(1) atoms to form distorted corner-sharing OBa2U2 trigonal pyramids. In the third O site, O(3) is bonded in a distorted single-bond geometry to three equivalent Ba(1) and one U(1) atom. is represented by the CIF file [CIF]
data_BaUO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.833
_cell_length_b   8.152
_cell_length_c   8.242
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   391.845
_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  0.481  0.195  0.250  1.0
  Ba  Ba1  1  0.481  0.305  0.750  1.0
  Ba  Ba2  1  0.519  0.695  0.250  1.0
  Ba  Ba3  1  0.519  0.805  0.750  1.0
  U  U4  1  0.000  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  0.000  0.000  0.500  1.0
  O  O8  1  0.116  0.974  0.750  1.0
  O  O9  1  0.116  0.526  0.250  1.0
  O  O10  1  0.884  0.474  0.750  1.0
  O  O11  1  0.884  0.026  0.250  1.0
  O  O12  1  0.146  0.250  0.500  1.0
  O  O13  1  0.854  0.750  0.000  1.0
  O  O14  1  0.854  0.750  0.500  1.0
  O  O15  1  0.146  0.250  0.000  1.0
  O  O16  1  0.295  0.925  0.068  1.0
  O  O17  1  0.295  0.575  0.932  1.0
  O  O18  1  0.705  0.425  0.432  1.0
  O  O19  1  0.705  0.075  0.568  1.0
  O  O20  1  0.705  0.075  0.932  1.0
  O  O21  1  0.705  0.425  0.068  1.0
  O  O22  1  0.295  0.575  0.568  1.0
  O  O23  1  0.295  0.925  0.432  1.0
[/CIF]
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The crystal structure described by BaUO4 crystallizes in the orthorhombic Pbcm space group. Ba(1) is bonded in a 10-coordinate geometry to two equivalent O(1), two equivalent O(2), and six equivalent O(3) atoms. U(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form corner-sharing UO6 octahedra. The corner-sharing octahedral tilt angles range from 38-45°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to two equivalent Ba(1) and two equivalent U(1) atoms. In the second O site, O(2) is bonded to two equivalent Ba(1) and two equivalent U(1) atoms to form distorted corner-sharing OBa2U2 trigonal pyramids. In the third O site, O(3) is bonded in a distorted single-bond geometry to three equivalent Ba(1) and one U(1) atom. is represented by the CIF file [CIF]
data_BaUO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.833
_cell_length_b   8.152
_cell_length_c   8.242
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   391.845
_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  0.481  0.195  0.250  1.0
  Ba  Ba1  1  0.481  0.305  0.750  1.0
  Ba  Ba2  1  0.519  0.695  0.250  1.0
  Ba  Ba3  1  0.519  0.805  0.750  1.0
  U  U4  1  0.000  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  0.000  0.000  0.500  1.0
  O  O8  1  0.116  0.974  0.750  1.0
  O  O9  1  0.116  0.526  0.250  1.0
  O  O10  1  0.884  0.474  0.750  1.0
  O  O11  1  0.884  0.026  0.250  1.0
  O  O12  1  0.146  0.250  0.500  1.0
  O  O13  1  0.854  0.750  0.000  1.0
  O  O14  1  0.854  0.750  0.500  1.0
  O  O15  1  0.146  0.250  0.000  1.0
  O  O16  1  0.295  0.925  0.068  1.0
  O  O17  1  0.295  0.575  0.932  1.0
  O  O18  1  0.705  0.425  0.432  1.0
  O  O19  1  0.705  0.075  0.568  1.0
  O  O20  1  0.705  0.075  0.932  1.0
  O  O21  1  0.705  0.425  0.068  1.0
  O  O22  1  0.295  0.575  0.568  1.0
  O  O23  1  0.295  0.925  0.432  1.0
[/CIF]
.