The material described by Ca3(VO4)2 crystallizes in the monoclinic C2/m space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 10-coordinate geometry to one O(2), three equivalent O(3), and six equivalent O(1) atoms. In the second Ca site, Ca(2) is bonded in a distorted hexagonal planar geometry to two equivalent O(3) and four equivalent O(1) atoms. V(1) is bonded in a tetrahedral geometry to one O(2), one O(3), and two equivalent O(1) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 1-coordinate geometry to one Ca(2), three equivalent Ca(1), and one V(1) atom. In the second O site, O(2) is bonded in a linear geometry to one Ca(1) and one V(1) atom. In the third O site, O(3) is bonded in a 1-coordinate geometry to one Ca(2), three equivalent Ca(1), and one V(1) atom. is represented by the CIF card [CIF]
data_Ca3V2O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.632
_cell_length_b   5.632
_cell_length_c   7.139
_cell_angle_alpha   66.715
_cell_angle_beta   66.715
_cell_angle_gamma   59.445
_symmetry_Int_Tables_number   1
_cell_volume   173.647
_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  0.805  0.805  0.591  1.0
  Ca  Ca1  1  0.195  0.195  0.409  1.0
  Ca  Ca2  1  0.000  0.000  0.000  1.0
  V  V3  1  0.594  0.594  0.214  1.0
  V  V4  1  0.406  0.406  0.786  1.0
  O  O5  1  0.738  0.225  0.305  1.0
  O  O6  1  0.678  0.678  0.945  1.0
  O  O7  1  0.264  0.264  0.701  1.0
  O  O8  1  0.225  0.738  0.305  1.0
  O  O9  1  0.262  0.775  0.695  1.0
  O  O10  1  0.775  0.262  0.695  1.0
  O  O11  1  0.322  0.322  0.055  1.0
  O  O12  1  0.736  0.736  0.299  1.0
[/CIF]
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The material described by Ca3(VO4)2 crystallizes in the monoclinic C2/m space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 10-coordinate geometry to one O(2), three equivalent O(3), and six equivalent O(1) atoms. In the second Ca site, Ca(2) is bonded in a distorted hexagonal planar geometry to two equivalent O(3) and four equivalent O(1) atoms. V(1) is bonded in a tetrahedral geometry to one O(2), one O(3), and two equivalent O(1) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 1-coordinate geometry to one Ca(2), three equivalent Ca(1), and one V(1) atom. In the second O site, O(2) is bonded in a linear geometry to one Ca(1) and one V(1) atom. In the third O site, O(3) is bonded in a 1-coordinate geometry to one Ca(2), three equivalent Ca(1), and one V(1) atom. is represented by the CIF card [CIF]
data_Ca3V2O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.632
_cell_length_b   5.632
_cell_length_c   7.139
_cell_angle_alpha   66.715
_cell_angle_beta   66.715
_cell_angle_gamma   59.445
_symmetry_Int_Tables_number   1
_cell_volume   173.647
_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  0.805  0.805  0.591  1.0
  Ca  Ca1  1  0.195  0.195  0.409  1.0
  Ca  Ca2  1  0.000  0.000  0.000  1.0
  V  V3  1  0.594  0.594  0.214  1.0
  V  V4  1  0.406  0.406  0.786  1.0
  O  O5  1  0.738  0.225  0.305  1.0
  O  O6  1  0.678  0.678  0.945  1.0
  O  O7  1  0.264  0.264  0.701  1.0
  O  O8  1  0.225  0.738  0.305  1.0
  O  O9  1  0.262  0.775  0.695  1.0
  O  O10  1  0.775  0.262  0.695  1.0
  O  O11  1  0.322  0.322  0.055  1.0
  O  O12  1  0.736  0.736  0.299  1.0
[/CIF]
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