The structure described by BaSr2UO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pc space group. Ba(1) is bonded in a 8-coordinate geometry to one O(1), one O(3), one O(5), one O(6), two equivalent O(2), and two equivalent O(4) atoms. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form SrO6 octahedra that share corners with six equivalent U(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-38°. In the second Sr site, Sr(2) is bonded in a 8-coordinate geometry to one O(2), one O(4), one O(5), one O(6), two equivalent O(1), and two equivalent O(3) atoms. U(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form UO6 octahedra that share corners with six equivalent Sr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-38°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Ba(1), one Sr(1), two equivalent Sr(2), and one U(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one Sr(1), one Sr(2), and one U(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Ba(1), one Sr(1), two equivalent Sr(2), and one U(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one Sr(1), one Sr(2), and one U(1) atom. In the fifth O site, O(5) is bonded to one Ba(1), one Sr(1), one Sr(2), and one U(1) atom to form distorted corner-sharing OBaSr2U tetrahedra. In the sixth O site, O(6) is bonded to one Ba(1), one Sr(1), one Sr(2), and one U(1) atom to form distorted corner-sharing OBaSr2U tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaSr2UO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.319
_cell_length_b   6.190
_cell_length_c   8.848
_cell_angle_alpha   89.780
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   346.056
_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  0.539  0.507  0.249  1.0
  Ba  Ba1  1  0.961  0.007  0.749  1.0
  Sr  Sr2  1  0.508  0.001  0.500  1.0
  Sr  Sr3  1  0.992  0.501  1.000  1.0
  Sr  Sr4  1  0.451  0.496  0.748  1.0
  Sr  Sr5  1  0.049  0.996  0.248  1.0
  U  U6  1  0.495  1.000  0.999  1.0
  U  U7  1  0.005  0.500  0.499  1.0
  O  O8  1  0.284  0.674  0.454  1.0
  O  O9  1  0.216  0.174  0.954  1.0
  O  O10  1  0.722  0.336  0.558  1.0
  O  O11  1  0.778  0.836  0.058  1.0
  O  O12  1  0.187  0.224  0.542  1.0
  O  O13  1  0.313  0.724  0.042  1.0
  O  O14  1  0.838  0.785  0.448  1.0
  O  O15  1  0.662  0.285  0.948  1.0
  O  O16  1  0.048  0.584  0.728  1.0
  O  O17  1  0.452  0.084  0.228  1.0
  O  O18  1  0.971  0.394  0.273  1.0
  O  O19  1  0.529  0.894  0.773  1.0
[/CIF]
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The structure described by BaSr2UO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pc space group. Ba(1) is bonded in a 8-coordinate geometry to one O(1), one O(3), one O(5), one O(6), two equivalent O(2), and two equivalent O(4) atoms. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form SrO6 octahedra that share corners with six equivalent U(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-38°. In the second Sr site, Sr(2) is bonded in a 8-coordinate geometry to one O(2), one O(4), one O(5), one O(6), two equivalent O(1), and two equivalent O(3) atoms. U(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form UO6 octahedra that share corners with six equivalent Sr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-38°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Ba(1), one Sr(1), two equivalent Sr(2), and one U(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one Sr(1), one Sr(2), and one U(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Ba(1), one Sr(1), two equivalent Sr(2), and one U(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one Sr(1), one Sr(2), and one U(1) atom. In the fifth O site, O(5) is bonded to one Ba(1), one Sr(1), one Sr(2), and one U(1) atom to form distorted corner-sharing OBaSr2U tetrahedra. In the sixth O site, O(6) is bonded to one Ba(1), one Sr(1), one Sr(2), and one U(1) atom to form distorted corner-sharing OBaSr2U tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaSr2UO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.319
_cell_length_b   6.190
_cell_length_c   8.848
_cell_angle_alpha   89.780
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   346.056
_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  0.539  0.507  0.249  1.0
  Ba  Ba1  1  0.961  0.007  0.749  1.0
  Sr  Sr2  1  0.508  0.001  0.500  1.0
  Sr  Sr3  1  0.992  0.501  1.000  1.0
  Sr  Sr4  1  0.451  0.496  0.748  1.0
  Sr  Sr5  1  0.049  0.996  0.248  1.0
  U  U6  1  0.495  1.000  0.999  1.0
  U  U7  1  0.005  0.500  0.499  1.0
  O  O8  1  0.284  0.674  0.454  1.0
  O  O9  1  0.216  0.174  0.954  1.0
  O  O10  1  0.722  0.336  0.558  1.0
  O  O11  1  0.778  0.836  0.058  1.0
  O  O12  1  0.187  0.224  0.542  1.0
  O  O13  1  0.313  0.724  0.042  1.0
  O  O14  1  0.838  0.785  0.448  1.0
  O  O15  1  0.662  0.285  0.948  1.0
  O  O16  1  0.048  0.584  0.728  1.0
  O  O17  1  0.452  0.084  0.228  1.0
  O  O18  1  0.971  0.394  0.273  1.0
  O  O19  1  0.529  0.894  0.773  1.0
[/CIF]
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