The compound described by Ca3UO6 crystallizes in the monoclinic P2_1 space group. There are three inequivalent Ca sites. In the first Ca site, Ca(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 CaO6 octahedra that share corners with six equivalent U(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 36-44°. In the second Ca site, Ca(2) is bonded in a 7-coordinate geometry to one O(5), two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms. In the third Ca site, Ca(3) is bonded in a 7-coordinate geometry to one O(2), two equivalent O(1), two equivalent O(3), and two equivalent O(5) 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 Ca(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 36-44°. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Ca(1), two equivalent Ca(3), 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(1), one Ca(3), two equivalent Ca(2), and one U(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Ca(1), two equivalent Ca(3), and one U(1) atom. In the fourth O site, O(4) is bonded to one Ca(1), two equivalent Ca(2), and one U(1) atom to form distorted corner-sharing OCa3U tetrahedra. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(2), two equivalent Ca(3), and one U(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Ca(1), two equivalent Ca(2), 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   5.982
_cell_length_b   5.762
_cell_length_c   8.378
_cell_angle_alpha   89.548
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   288.753
_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  0.522  0.250  0.250  1.0
  Ca  Ca1  1  0.022  0.750  0.750  1.0
  Ca  Ca2  1  0.072  0.259  0.006  1.0
  Ca  Ca3  1  0.572  0.741  0.994  1.0
  Ca  Ca4  1  0.468  0.768  0.508  1.0
  Ca  Ca5  1  0.968  0.232  0.492  1.0
  U  U6  1  0.523  0.256  0.749  1.0
  U  U7  1  0.023  0.744  0.251  1.0
  O  O8  1  0.089  0.619  0.483  1.0
  O  O9  1  0.589  0.381  0.517  1.0
  O  O10  1  0.351  0.556  0.803  1.0
  O  O11  1  0.851  0.444  0.197  1.0
  O  O12  1  0.234  0.080  0.672  1.0
  O  O13  1  0.734  0.920  0.328  1.0
  O  O14  1  0.454  0.127  0.982  1.0
  O  O15  1  0.954  0.873  0.018  1.0
  O  O16  1  0.203  0.038  0.310  1.0
  O  O17  1  0.703  0.962  0.690  1.0
  O  O18  1  0.312  0.575  0.171  1.0
  O  O19  1  0.812  0.425  0.829  1.0
[/CIF]
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The compound described by Ca3UO6 crystallizes in the monoclinic P2_1 space group. There are three inequivalent Ca sites. In the first Ca site, Ca(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 CaO6 octahedra that share corners with six equivalent U(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 36-44°. In the second Ca site, Ca(2) is bonded in a 7-coordinate geometry to one O(5), two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms. In the third Ca site, Ca(3) is bonded in a 7-coordinate geometry to one O(2), two equivalent O(1), two equivalent O(3), and two equivalent O(5) 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 Ca(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 36-44°. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Ca(1), two equivalent Ca(3), 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(1), one Ca(3), two equivalent Ca(2), and one U(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Ca(1), two equivalent Ca(3), and one U(1) atom. In the fourth O site, O(4) is bonded to one Ca(1), two equivalent Ca(2), and one U(1) atom to form distorted corner-sharing OCa3U tetrahedra. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(2), two equivalent Ca(3), and one U(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Ca(1), two equivalent Ca(2), 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   5.982
_cell_length_b   5.762
_cell_length_c   8.378
_cell_angle_alpha   89.548
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   288.753
_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  0.522  0.250  0.250  1.0
  Ca  Ca1  1  0.022  0.750  0.750  1.0
  Ca  Ca2  1  0.072  0.259  0.006  1.0
  Ca  Ca3  1  0.572  0.741  0.994  1.0
  Ca  Ca4  1  0.468  0.768  0.508  1.0
  Ca  Ca5  1  0.968  0.232  0.492  1.0
  U  U6  1  0.523  0.256  0.749  1.0
  U  U7  1  0.023  0.744  0.251  1.0
  O  O8  1  0.089  0.619  0.483  1.0
  O  O9  1  0.589  0.381  0.517  1.0
  O  O10  1  0.351  0.556  0.803  1.0
  O  O11  1  0.851  0.444  0.197  1.0
  O  O12  1  0.234  0.080  0.672  1.0
  O  O13  1  0.734  0.920  0.328  1.0
  O  O14  1  0.454  0.127  0.982  1.0
  O  O15  1  0.954  0.873  0.018  1.0
  O  O16  1  0.203  0.038  0.310  1.0
  O  O17  1  0.703  0.962  0.690  1.0
  O  O18  1  0.312  0.575  0.171  1.0
  O  O19  1  0.812  0.425  0.829  1.0
[/CIF]
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