The compound described by CaThV2O8 is Zircon-derived structured and crystallizes in the tetragonal I-4m2 space group. Ca(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(2) atoms. Th(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(2) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded in a tetrahedral geometry to four equivalent O(1) atoms. In the second V site, V(2) is bonded in a tetrahedral geometry to four equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ca(1), one Th(1), and one V(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ca(1), one Th(1), and one V(2) atom. is represented by the CIF file [CIF]
data_CaThV2O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.135
_cell_length_b   6.135
_cell_length_c   6.135
_cell_angle_alpha   106.278
_cell_angle_beta   106.278
_cell_angle_gamma   116.066
_symmetry_Int_Tables_number   1
_cell_volume   175.998
_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  0.000  0.000  0.000  1.0
  Th  Th1  1  0.250  0.750  0.500  1.0
  V  V2  1  0.750  0.250  0.500  1.0
  V  V3  1  0.500  0.500  0.000  1.0
  O  O4  1  0.926  0.604  0.679  1.0
  O  O5  1  0.482  0.667  0.815  1.0
  O  O6  1  0.852  0.667  0.185  1.0
  O  O7  1  0.926  0.247  0.321  1.0
  O  O8  1  0.333  0.148  0.815  1.0
  O  O9  1  0.753  0.074  0.679  1.0
  O  O10  1  0.396  0.074  0.321  1.0
  O  O11  1  0.333  0.518  0.185  1.0
[/CIF]
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The compound described by CaThV2O8 is Zircon-derived structured and crystallizes in the tetragonal I-4m2 space group. Ca(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(2) atoms. Th(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(2) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded in a tetrahedral geometry to four equivalent O(1) atoms. In the second V site, V(2) is bonded in a tetrahedral geometry to four equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ca(1), one Th(1), and one V(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ca(1), one Th(1), and one V(2) atom. is represented by the CIF file [CIF]
data_CaThV2O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.135
_cell_length_b   6.135
_cell_length_c   6.135
_cell_angle_alpha   106.278
_cell_angle_beta   106.278
_cell_angle_gamma   116.066
_symmetry_Int_Tables_number   1
_cell_volume   175.998
_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  0.000  0.000  0.000  1.0
  Th  Th1  1  0.250  0.750  0.500  1.0
  V  V2  1  0.750  0.250  0.500  1.0
  V  V3  1  0.500  0.500  0.000  1.0
  O  O4  1  0.926  0.604  0.679  1.0
  O  O5  1  0.482  0.667  0.815  1.0
  O  O6  1  0.852  0.667  0.185  1.0
  O  O7  1  0.926  0.247  0.321  1.0
  O  O8  1  0.333  0.148  0.815  1.0
  O  O9  1  0.753  0.074  0.679  1.0
  O  O10  1  0.396  0.074  0.321  1.0
  O  O11  1  0.333  0.518  0.185  1.0
[/CIF]
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