The material structure described by CaUO4 crystallizes in the trigonal R-3m space group. Ca(1) is bonded in a body-centered cubic geometry to two equivalent O(1) and six equivalent O(2) atoms. U(1) is bonded in a body-centered cubic geometry to two equivalent O(2) and six equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(2) is bonded to three equivalent Ca(1) and one U(1) atom to form OCa3U tetrahedra that share corners with six equivalent O(1)CaU3 tetrahedra, corners with ten equivalent O(2)Ca3U tetrahedra, edges with three equivalent O(2)Ca3U tetrahedra, and edges with three equivalent O(1)CaU3 tetrahedra. In the second O site, O(1) is bonded to one Ca(1) and three equivalent U(1) atoms to form OCaU3 tetrahedra that share corners with six equivalent O(2)Ca3U tetrahedra, corners with ten equivalent O(1)CaU3 tetrahedra, edges with three equivalent O(2)Ca3U tetrahedra, and edges with three equivalent O(1)CaU3 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaUO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.303
_cell_length_b   6.303
_cell_length_c   6.303
_cell_angle_alpha   35.741
_cell_angle_beta   35.741
_cell_angle_gamma   35.741
_symmetry_Int_Tables_number   1
_cell_volume   76.368
_cell_formula_units_Z   1
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  0.500  0.500  0.500  1.0
  U  U1  1  0.000  0.000  0.000  1.0
  O  O2  1  0.637  0.637  0.637  1.0
  O  O3  1  0.363  0.363  0.363  1.0
  O  O4  1  0.111  0.111  0.111  1.0
  O  O5  1  0.889  0.889  0.889  1.0
[/CIF]
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The material structure described by CaUO4 crystallizes in the trigonal R-3m space group. Ca(1) is bonded in a body-centered cubic geometry to two equivalent O(1) and six equivalent O(2) atoms. U(1) is bonded in a body-centered cubic geometry to two equivalent O(2) and six equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(2) is bonded to three equivalent Ca(1) and one U(1) atom to form OCa3U tetrahedra that share corners with six equivalent O(1)CaU3 tetrahedra, corners with ten equivalent O(2)Ca3U tetrahedra, edges with three equivalent O(2)Ca3U tetrahedra, and edges with three equivalent O(1)CaU3 tetrahedra. In the second O site, O(1) is bonded to one Ca(1) and three equivalent U(1) atoms to form OCaU3 tetrahedra that share corners with six equivalent O(2)Ca3U tetrahedra, corners with ten equivalent O(1)CaU3 tetrahedra, edges with three equivalent O(2)Ca3U tetrahedra, and edges with three equivalent O(1)CaU3 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaUO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.303
_cell_length_b   6.303
_cell_length_c   6.303
_cell_angle_alpha   35.741
_cell_angle_beta   35.741
_cell_angle_gamma   35.741
_symmetry_Int_Tables_number   1
_cell_volume   76.368
_cell_formula_units_Z   1
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  0.500  0.500  0.500  1.0
  U  U1  1  0.000  0.000  0.000  1.0
  O  O2  1  0.637  0.637  0.637  1.0
  O  O3  1  0.363  0.363  0.363  1.0
  O  O4  1  0.111  0.111  0.111  1.0
  O  O5  1  0.889  0.889  0.889  1.0
[/CIF]
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