The compound described by BaU2O7 crystallizes in the tetragonal I4_1/amd space group. Ba(1) is bonded in a distorted body-centered cubic geometry to eight 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 a mixture of distorted edge and corner-sharing UO6 octahedra. The corner-sharing octahedral tilt angles are 66°. There are three inequivalent O sites. In the first O site, O(1) is bonded to four equivalent U(1) atoms to form corner-sharing OU4 tetrahedra. In the second O site, O(2) is bonded in a bent 120 degrees geometry to two equivalent U(1) atoms. In the third O site, O(3) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one U(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaU2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.844
_cell_length_b   7.844
_cell_length_c   7.844
_cell_angle_alpha   125.686
_cell_angle_beta   125.686
_cell_angle_gamma   80.404
_symmetry_Int_Tables_number   1
_cell_volume   307.202
_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
  Ba  Ba0  1  0.000  0.000  0.000  1.0
  Ba  Ba1  1  0.750  0.250  0.500  1.0
  U  U2  1  0.875  0.625  0.250  1.0
  U  U3  1  0.375  0.625  0.250  1.0
  U  U4  1  0.375  0.125  0.750  1.0
  U  U5  1  0.375  0.625  0.750  1.0
  O  O6  1  0.250  0.750  0.500  1.0
  O  O7  1  0.500  0.500  0.000  1.0
  O  O8  1  0.720  0.720  0.000  1.0
  O  O9  1  0.470  0.970  0.500  1.0
  O  O10  1  0.030  0.530  0.500  1.0
  O  O11  1  0.280  0.280  0.000  1.0
  O  O12  1  0.875  0.362  0.987  1.0
  O  O13  1  0.112  0.625  0.987  1.0
  O  O14  1  0.638  0.125  0.013  1.0
  O  O15  1  0.375  0.888  0.013  1.0
  O  O16  1  0.875  0.888  0.513  1.0
  O  O17  1  0.638  0.625  0.513  1.0
  O  O18  1  0.112  0.125  0.487  1.0
  O  O19  1  0.375  0.362  0.487  1.0
[/CIF]
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The compound described by BaU2O7 crystallizes in the tetragonal I4_1/amd space group. Ba(1) is bonded in a distorted body-centered cubic geometry to eight 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 a mixture of distorted edge and corner-sharing UO6 octahedra. The corner-sharing octahedral tilt angles are 66°. There are three inequivalent O sites. In the first O site, O(1) is bonded to four equivalent U(1) atoms to form corner-sharing OU4 tetrahedra. In the second O site, O(2) is bonded in a bent 120 degrees geometry to two equivalent U(1) atoms. In the third O site, O(3) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one U(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaU2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.844
_cell_length_b   7.844
_cell_length_c   7.844
_cell_angle_alpha   125.686
_cell_angle_beta   125.686
_cell_angle_gamma   80.404
_symmetry_Int_Tables_number   1
_cell_volume   307.202
_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
  Ba  Ba0  1  0.000  0.000  0.000  1.0
  Ba  Ba1  1  0.750  0.250  0.500  1.0
  U  U2  1  0.875  0.625  0.250  1.0
  U  U3  1  0.375  0.625  0.250  1.0
  U  U4  1  0.375  0.125  0.750  1.0
  U  U5  1  0.375  0.625  0.750  1.0
  O  O6  1  0.250  0.750  0.500  1.0
  O  O7  1  0.500  0.500  0.000  1.0
  O  O8  1  0.720  0.720  0.000  1.0
  O  O9  1  0.470  0.970  0.500  1.0
  O  O10  1  0.030  0.530  0.500  1.0
  O  O11  1  0.280  0.280  0.000  1.0
  O  O12  1  0.875  0.362  0.987  1.0
  O  O13  1  0.112  0.625  0.987  1.0
  O  O14  1  0.638  0.125  0.013  1.0
  O  O15  1  0.375  0.888  0.013  1.0
  O  O16  1  0.875  0.888  0.513  1.0
  O  O17  1  0.638  0.625  0.513  1.0
  O  O18  1  0.112  0.125  0.487  1.0
  O  O19  1  0.375  0.362  0.487  1.0
[/CIF]
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