The material structure described by Cs2U(PO5)2 crystallizes in the monoclinic P2_1/c space group. Cs(1) is bonded in a 12-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), three equivalent O(4), and three equivalent O(5) atoms. U(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms 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(4) atom to form PO4 tetrahedra that share corners with two equivalent U(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 34-37°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to two equivalent Cs(1), one U(1), and one P(1) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to two equivalent Cs(1), one U(1), and one P(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to two equivalent Cs(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to three equivalent Cs(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a single-bond geometry to three equivalent Cs(1) and one U(1) atom. is represented by the CIF card [CIF]
data_Cs2U(PO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.342
_cell_length_b   6.393
_cell_length_c   10.045
_cell_angle_alpha   82.244
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   594.397
_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
  Cs  Cs0  1  0.692  0.500  0.147  1.0
  Cs  Cs1  1  0.192  0.500  0.353  1.0
  Cs  Cs2  1  0.308  0.500  0.853  1.0
  Cs  Cs3  1  0.808  0.500  0.647  1.0
  U  U4  1  0.500  0.000  0.500  1.0
  U  U5  1  0.000  0.000  0.000  1.0
  P  P6  1  0.650  0.975  0.840  1.0
  P  P7  1  0.150  0.025  0.660  1.0
  P  P8  1  0.350  0.025  0.160  1.0
  P  P9  1  0.850  0.975  0.340  1.0
  O  O10  1  0.644  1.000  0.683  1.0
  O  O11  1  0.144  0.000  0.817  1.0
  O  O12  1  0.356  0.000  0.317  1.0
  O  O13  1  0.856  1.000  0.183  1.0
  O  O14  1  0.692  0.909  0.383  1.0
  O  O15  1  0.192  0.091  0.117  1.0
  O  O16  1  0.308  0.091  0.617  1.0
  O  O17  1  0.808  0.909  0.883  1.0
  O  O18  1  0.448  0.206  0.102  1.0
  O  O19  1  0.948  0.794  0.398  1.0
  O  O20  1  0.552  0.794  0.898  1.0
  O  O21  1  0.052  0.206  0.602  1.0
  O  O22  1  0.615  0.189  0.885  1.0
  O  O23  1  0.115  0.811  0.615  1.0
  O  O24  1  0.385  0.811  0.115  1.0
  O  O25  1  0.885  0.189  0.385  1.0
  O  O26  1  0.540  0.278  0.444  1.0
  O  O27  1  0.040  0.722  0.056  1.0
  O  O28  1  0.460  0.722  0.556  1.0
  O  O29  1  0.960  0.278  0.944  1.0
[/CIF]
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The material structure described by Cs2U(PO5)2 crystallizes in the monoclinic P2_1/c space group. Cs(1) is bonded in a 12-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), three equivalent O(4), and three equivalent O(5) atoms. U(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms 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(4) atom to form PO4 tetrahedra that share corners with two equivalent U(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 34-37°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to two equivalent Cs(1), one U(1), and one P(1) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to two equivalent Cs(1), one U(1), and one P(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to two equivalent Cs(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to three equivalent Cs(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a single-bond geometry to three equivalent Cs(1) and one U(1) atom. is represented by the CIF card [CIF]
data_Cs2U(PO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.342
_cell_length_b   6.393
_cell_length_c   10.045
_cell_angle_alpha   82.244
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   594.397
_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
  Cs  Cs0  1  0.692  0.500  0.147  1.0
  Cs  Cs1  1  0.192  0.500  0.353  1.0
  Cs  Cs2  1  0.308  0.500  0.853  1.0
  Cs  Cs3  1  0.808  0.500  0.647  1.0
  U  U4  1  0.500  0.000  0.500  1.0
  U  U5  1  0.000  0.000  0.000  1.0
  P  P6  1  0.650  0.975  0.840  1.0
  P  P7  1  0.150  0.025  0.660  1.0
  P  P8  1  0.350  0.025  0.160  1.0
  P  P9  1  0.850  0.975  0.340  1.0
  O  O10  1  0.644  1.000  0.683  1.0
  O  O11  1  0.144  0.000  0.817  1.0
  O  O12  1  0.356  0.000  0.317  1.0
  O  O13  1  0.856  1.000  0.183  1.0
  O  O14  1  0.692  0.909  0.383  1.0
  O  O15  1  0.192  0.091  0.117  1.0
  O  O16  1  0.308  0.091  0.617  1.0
  O  O17  1  0.808  0.909  0.883  1.0
  O  O18  1  0.448  0.206  0.102  1.0
  O  O19  1  0.948  0.794  0.398  1.0
  O  O20  1  0.552  0.794  0.898  1.0
  O  O21  1  0.052  0.206  0.602  1.0
  O  O22  1  0.615  0.189  0.885  1.0
  O  O23  1  0.115  0.811  0.615  1.0
  O  O24  1  0.385  0.811  0.115  1.0
  O  O25  1  0.885  0.189  0.385  1.0
  O  O26  1  0.540  0.278  0.444  1.0
  O  O27  1  0.040  0.722  0.056  1.0
  O  O28  1  0.460  0.722  0.556  1.0
  O  O29  1  0.960  0.278  0.944  1.0
[/CIF]
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