The crystal structure described by CaMoO4 crystallizes in the triclinic P-1 space group. Ca(1) is bonded in a 7-coordinate geometry to one O(4), two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. Mo(1) is bonded in a 6-coordinate geometry to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Ca(1), one Mo(1), and one O(1) atom. In the second O site, O(2) is bonded to two equivalent Ca(1) and two equivalent Mo(1) atoms to form a mixture of corner and edge-sharing OCa2Mo2 tetrahedra. In the third O site, O(3) is bonded to two equivalent Ca(1) and two equivalent Mo(1) atoms to form a mixture of corner and edge-sharing OCa2Mo2 tetrahedra. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to one Ca(1), one Mo(1), and one O(4) atom. is represented by the CIF card [CIF]
data_CaMoO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.326
_cell_length_b   5.708
_cell_length_c   6.516
_cell_angle_alpha   120.934
_cell_angle_beta   82.384
_cell_angle_gamma   94.350
_symmetry_Int_Tables_number   1
_cell_volume   168.421
_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  0.252  0.132  0.717  1.0
  Ca  Ca1  1  0.748  0.868  0.283  1.0
  Mo  Mo2  1  0.728  0.587  0.661  1.0
  Mo  Mo3  1  0.272  0.413  0.339  1.0
  O  O4  1  0.372  0.548  0.072  1.0
  O  O5  1  0.497  0.739  0.524  1.0
  O  O6  1  0.004  0.286  0.522  1.0
  O  O7  1  0.629  0.942  0.977  1.0
  O  O8  1  0.371  0.058  0.023  1.0
  O  O9  1  0.996  0.714  0.478  1.0
  O  O10  1  0.503  0.261  0.476  1.0
  O  O11  1  0.628  0.452  0.928  1.0
[/CIF]
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The crystal structure described by CaMoO4 crystallizes in the triclinic P-1 space group. Ca(1) is bonded in a 7-coordinate geometry to one O(4), two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. Mo(1) is bonded in a 6-coordinate geometry to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Ca(1), one Mo(1), and one O(1) atom. In the second O site, O(2) is bonded to two equivalent Ca(1) and two equivalent Mo(1) atoms to form a mixture of corner and edge-sharing OCa2Mo2 tetrahedra. In the third O site, O(3) is bonded to two equivalent Ca(1) and two equivalent Mo(1) atoms to form a mixture of corner and edge-sharing OCa2Mo2 tetrahedra. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to one Ca(1), one Mo(1), and one O(4) atom. is represented by the CIF card [CIF]
data_CaMoO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.326
_cell_length_b   5.708
_cell_length_c   6.516
_cell_angle_alpha   120.934
_cell_angle_beta   82.384
_cell_angle_gamma   94.350
_symmetry_Int_Tables_number   1
_cell_volume   168.421
_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  0.252  0.132  0.717  1.0
  Ca  Ca1  1  0.748  0.868  0.283  1.0
  Mo  Mo2  1  0.728  0.587  0.661  1.0
  Mo  Mo3  1  0.272  0.413  0.339  1.0
  O  O4  1  0.372  0.548  0.072  1.0
  O  O5  1  0.497  0.739  0.524  1.0
  O  O6  1  0.004  0.286  0.522  1.0
  O  O7  1  0.629  0.942  0.977  1.0
  O  O8  1  0.371  0.058  0.023  1.0
  O  O9  1  0.996  0.714  0.478  1.0
  O  O10  1  0.503  0.261  0.476  1.0
  O  O11  1  0.628  0.452  0.928  1.0
[/CIF]
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