The structure described by Ca3UO6 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 7-coordinate geometry to two equivalent O(1), two equivalent O(3), and three equivalent O(2) atoms. In the second Ca site, Ca(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CaO6 octahedra that share corners with six equivalent U(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 36-45°. U(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form UO6 octahedra that share corners with six equivalent Ca(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 36-45°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Ca(2), two equivalent Ca(1), and one U(1) atom to form distorted corner-sharing OCa3U tetrahedra. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Ca(2), three equivalent Ca(1), and one U(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Ca(2), two equivalent Ca(1), and one U(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca3UO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.714
_cell_length_b   5.957
_cell_length_c   8.276
_cell_angle_alpha   90.000
_cell_angle_beta   90.915
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   281.655
_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
  Ca  Ca0  1  0.517  0.555  0.240  1.0
  Ca  Ca1  1  0.983  0.055  0.260  1.0
  Ca  Ca2  1  0.000  0.500  0.500  1.0
  Ca  Ca3  1  0.500  0.000  0.000  1.0
  Ca  Ca4  1  0.017  0.945  0.740  1.0
  Ca  Ca5  1  0.483  0.445  0.760  1.0
  U  U6  1  0.000  0.500  0.000  1.0
  U  U7  1  0.500  0.000  0.500  1.0
  O  O8  1  0.870  0.570  0.768  1.0
  O  O9  1  0.630  0.070  0.732  1.0
  O  O10  1  0.130  0.430  0.232  1.0
  O  O11  1  0.370  0.930  0.268  1.0
  O  O12  1  0.795  0.821  0.445  1.0
  O  O13  1  0.705  0.321  0.055  1.0
  O  O14  1  0.205  0.179  0.555  1.0
  O  O15  1  0.295  0.679  0.945  1.0
  O  O16  1  0.177  0.216  0.917  1.0
  O  O17  1  0.323  0.716  0.583  1.0
  O  O18  1  0.823  0.784  0.083  1.0
  O  O19  1  0.677  0.284  0.417  1.0
[/CIF]
.
The structure described by Ca3UO6 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 7-coordinate geometry to two equivalent O(1), two equivalent O(3), and three equivalent O(2) atoms. In the second Ca site, Ca(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CaO6 octahedra that share corners with six equivalent U(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 36-45°. U(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form UO6 octahedra that share corners with six equivalent Ca(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 36-45°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Ca(2), two equivalent Ca(1), and one U(1) atom to form distorted corner-sharing OCa3U tetrahedra. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Ca(2), three equivalent Ca(1), and one U(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Ca(2), two equivalent Ca(1), and one U(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca3UO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.714
_cell_length_b   5.957
_cell_length_c   8.276
_cell_angle_alpha   90.000
_cell_angle_beta   90.915
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   281.655
_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
  Ca  Ca0  1  0.517  0.555  0.240  1.0
  Ca  Ca1  1  0.983  0.055  0.260  1.0
  Ca  Ca2  1  0.000  0.500  0.500  1.0
  Ca  Ca3  1  0.500  0.000  0.000  1.0
  Ca  Ca4  1  0.017  0.945  0.740  1.0
  Ca  Ca5  1  0.483  0.445  0.760  1.0
  U  U6  1  0.000  0.500  0.000  1.0
  U  U7  1  0.500  0.000  0.500  1.0
  O  O8  1  0.870  0.570  0.768  1.0
  O  O9  1  0.630  0.070  0.732  1.0
  O  O10  1  0.130  0.430  0.232  1.0
  O  O11  1  0.370  0.930  0.268  1.0
  O  O12  1  0.795  0.821  0.445  1.0
  O  O13  1  0.705  0.321  0.055  1.0
  O  O14  1  0.205  0.179  0.555  1.0
  O  O15  1  0.295  0.679  0.945  1.0
  O  O16  1  0.177  0.216  0.917  1.0
  O  O17  1  0.323  0.716  0.583  1.0
  O  O18  1  0.823  0.784  0.083  1.0
  O  O19  1  0.677  0.284  0.417  1.0
[/CIF]
.