The material structure described by UPO6Br crystallizes in the tetragonal I-4 space group. The structure consists of four 7726-95-6 molecules inside a UPO6 framework. In the UPO6 framework, 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 four equivalent P(1)O4 tetrahedra. P(1) is bonded to one O(1), one O(2), one O(3), and one O(5) atom to form PO4 tetrahedra that share corners with four equivalent U(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-45°. There are six inequivalent O sites. In the first O site, O(3) is bonded in a bent 150 degrees geometry to one U(1) and one P(1) atom. In the second O site, O(4) is bonded in a single-bond geometry to one U(1) atom. In the third O site, O(5) is bonded in a distorted bent 150 degrees geometry to one U(1) and one P(1) atom. In the fourth O site, O(6) is bonded in a single-bond geometry to one U(1) atom. In the fifth O site, O(1) is bonded in a bent 150 degrees geometry to one U(1) and one P(1) atom. In the sixth O site, O(2) is bonded in a bent 150 degrees geometry to one U(1) and one P(1) atom. is represented by the CIF card [CIF]
data_UPBrO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.059
_cell_length_b   10.059
_cell_length_c   10.059
_cell_angle_alpha   97.062
_cell_angle_beta   97.062
_cell_angle_gamma   138.947
_symmetry_Int_Tables_number   1
_cell_volume   626.097
_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
  U  U0  1  0.631  0.837  0.471  1.0
  U  U1  1  0.366  0.160  0.529  1.0
  U  U2  1  0.840  0.369  0.206  1.0
  U  U3  1  0.163  0.634  0.794  1.0
  P  P4  1  0.363  0.801  0.163  1.0
  P  P5  1  0.637  0.199  0.837  1.0
  P  P6  1  0.801  0.637  0.438  1.0
  P  P7  1  0.199  0.363  0.562  1.0
  Br  Br8  1  0.248  0.320  0.097  1.0
  Br  Br9  1  0.222  0.151  0.903  1.0
  Br  Br10  1  0.680  0.778  0.929  1.0
  Br  Br11  1  0.849  0.752  0.071  1.0
  O  O12  1  0.318  0.506  0.470  1.0
  O  O13  1  0.036  0.848  0.530  1.0
  O  O14  1  0.515  0.039  0.189  1.0
  O  O15  1  0.850  0.326  0.811  1.0
  O  O16  1  0.674  0.485  0.524  1.0
  O  O17  1  0.961  0.150  0.476  1.0
  O  O18  1  0.494  0.964  0.812  1.0
  O  O19  1  0.152  0.682  0.188  1.0
  O  O20  1  0.475  0.778  0.262  1.0
  O  O21  1  0.515  0.212  0.738  1.0
  O  O22  1  0.788  0.525  0.303  1.0
  O  O23  1  0.222  0.485  0.697  1.0
  O  O24  1  0.753  0.875  0.649  1.0
  O  O25  1  0.226  0.104  0.351  1.0
  O  O26  1  0.896  0.247  0.122  1.0
  O  O27  1  0.125  0.774  0.878  1.0
  O  O28  1  0.693  0.685  0.377  1.0
  O  O29  1  0.308  0.317  0.623  1.0
  O  O30  1  0.683  0.307  0.992  1.0
  O  O31  1  0.315  0.692  0.008  1.0
  O  O32  1  0.571  0.969  0.541  1.0
  O  O33  1  0.427  0.030  0.459  1.0
  O  O34  1  0.970  0.429  0.397  1.0
  O  O35  1  0.031  0.573  0.603  1.0
[/CIF]
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The material structure described by UPO6Br crystallizes in the tetragonal I-4 space group. The structure consists of four 7726-95-6 molecules inside a UPO6 framework. In the UPO6 framework, 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 four equivalent P(1)O4 tetrahedra. P(1) is bonded to one O(1), one O(2), one O(3), and one O(5) atom to form PO4 tetrahedra that share corners with four equivalent U(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-45°. There are six inequivalent O sites. In the first O site, O(3) is bonded in a bent 150 degrees geometry to one U(1) and one P(1) atom. In the second O site, O(4) is bonded in a single-bond geometry to one U(1) atom. In the third O site, O(5) is bonded in a distorted bent 150 degrees geometry to one U(1) and one P(1) atom. In the fourth O site, O(6) is bonded in a single-bond geometry to one U(1) atom. In the fifth O site, O(1) is bonded in a bent 150 degrees geometry to one U(1) and one P(1) atom. In the sixth O site, O(2) is bonded in a bent 150 degrees geometry to one U(1) and one P(1) atom. is represented by the CIF card [CIF]
data_UPBrO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.059
_cell_length_b   10.059
_cell_length_c   10.059
_cell_angle_alpha   97.062
_cell_angle_beta   97.062
_cell_angle_gamma   138.947
_symmetry_Int_Tables_number   1
_cell_volume   626.097
_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
  U  U0  1  0.631  0.837  0.471  1.0
  U  U1  1  0.366  0.160  0.529  1.0
  U  U2  1  0.840  0.369  0.206  1.0
  U  U3  1  0.163  0.634  0.794  1.0
  P  P4  1  0.363  0.801  0.163  1.0
  P  P5  1  0.637  0.199  0.837  1.0
  P  P6  1  0.801  0.637  0.438  1.0
  P  P7  1  0.199  0.363  0.562  1.0
  Br  Br8  1  0.248  0.320  0.097  1.0
  Br  Br9  1  0.222  0.151  0.903  1.0
  Br  Br10  1  0.680  0.778  0.929  1.0
  Br  Br11  1  0.849  0.752  0.071  1.0
  O  O12  1  0.318  0.506  0.470  1.0
  O  O13  1  0.036  0.848  0.530  1.0
  O  O14  1  0.515  0.039  0.189  1.0
  O  O15  1  0.850  0.326  0.811  1.0
  O  O16  1  0.674  0.485  0.524  1.0
  O  O17  1  0.961  0.150  0.476  1.0
  O  O18  1  0.494  0.964  0.812  1.0
  O  O19  1  0.152  0.682  0.188  1.0
  O  O20  1  0.475  0.778  0.262  1.0
  O  O21  1  0.515  0.212  0.738  1.0
  O  O22  1  0.788  0.525  0.303  1.0
  O  O23  1  0.222  0.485  0.697  1.0
  O  O24  1  0.753  0.875  0.649  1.0
  O  O25  1  0.226  0.104  0.351  1.0
  O  O26  1  0.896  0.247  0.122  1.0
  O  O27  1  0.125  0.774  0.878  1.0
  O  O28  1  0.693  0.685  0.377  1.0
  O  O29  1  0.308  0.317  0.623  1.0
  O  O30  1  0.683  0.307  0.992  1.0
  O  O31  1  0.315  0.692  0.008  1.0
  O  O32  1  0.571  0.969  0.541  1.0
  O  O33  1  0.427  0.030  0.459  1.0
  O  O34  1  0.970  0.429  0.397  1.0
  O  O35  1  0.031  0.573  0.603  1.0
[/CIF]
.