The material described by Ca2Mo2O5 crystallizes in the orthorhombic Pbam space group. Ca(1) is bonded in a 9-coordinate geometry to two equivalent O(1), three equivalent O(3), and four equivalent O(2) atoms. Mo(1) is bonded in a 5-coordinate geometry to one O(1), two equivalent O(2), and two equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Ca(1) and two equivalent Mo(1) atoms to form edge-sharing OCa4Mo2 octahedra. In the second O site, O(2) is bonded in a 6-coordinate geometry to four equivalent Ca(1) and two equivalent Mo(1) atoms. In the third O site, O(3) is bonded in a 5-coordinate geometry to three equivalent Ca(1) and two equivalent Mo(1) atoms. is represented by the CIF file [CIF]
data_Ca2Mo2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.964
_cell_length_b   5.532
_cell_length_c   10.981
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   240.807
_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  0.500  0.648  0.351  1.0
  Ca  Ca1  1  0.500  0.352  0.649  1.0
  Ca  Ca2  1  0.500  0.148  0.149  1.0
  Ca  Ca3  1  0.500  0.852  0.851  1.0
  Mo  Mo4  1  0.000  0.664  0.097  1.0
  Mo  Mo5  1  0.000  0.336  0.903  1.0
  Mo  Mo6  1  0.000  0.836  0.597  1.0
  Mo  Mo7  1  0.000  0.164  0.403  1.0
  O  O8  1  0.000  0.000  0.000  1.0
  O  O9  1  0.000  0.616  0.790  1.0
  O  O10  1  0.000  0.116  0.710  1.0
  O  O11  1  0.000  0.884  0.290  1.0
  O  O12  1  0.500  0.781  0.615  1.0
  O  O13  1  0.500  0.219  0.385  1.0
  O  O14  1  0.000  0.384  0.210  1.0
  O  O15  1  0.500  0.719  0.115  1.0
  O  O16  1  0.000  0.500  0.500  1.0
  O  O17  1  0.500  0.281  0.885  1.0
[/CIF]
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The material described by Ca2Mo2O5 crystallizes in the orthorhombic Pbam space group. Ca(1) is bonded in a 9-coordinate geometry to two equivalent O(1), three equivalent O(3), and four equivalent O(2) atoms. Mo(1) is bonded in a 5-coordinate geometry to one O(1), two equivalent O(2), and two equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Ca(1) and two equivalent Mo(1) atoms to form edge-sharing OCa4Mo2 octahedra. In the second O site, O(2) is bonded in a 6-coordinate geometry to four equivalent Ca(1) and two equivalent Mo(1) atoms. In the third O site, O(3) is bonded in a 5-coordinate geometry to three equivalent Ca(1) and two equivalent Mo(1) atoms. is represented by the CIF file [CIF]
data_Ca2Mo2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.964
_cell_length_b   5.532
_cell_length_c   10.981
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   240.807
_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  0.500  0.648  0.351  1.0
  Ca  Ca1  1  0.500  0.352  0.649  1.0
  Ca  Ca2  1  0.500  0.148  0.149  1.0
  Ca  Ca3  1  0.500  0.852  0.851  1.0
  Mo  Mo4  1  0.000  0.664  0.097  1.0
  Mo  Mo5  1  0.000  0.336  0.903  1.0
  Mo  Mo6  1  0.000  0.836  0.597  1.0
  Mo  Mo7  1  0.000  0.164  0.403  1.0
  O  O8  1  0.000  0.000  0.000  1.0
  O  O9  1  0.000  0.616  0.790  1.0
  O  O10  1  0.000  0.116  0.710  1.0
  O  O11  1  0.000  0.884  0.290  1.0
  O  O12  1  0.500  0.781  0.615  1.0
  O  O13  1  0.500  0.219  0.385  1.0
  O  O14  1  0.000  0.384  0.210  1.0
  O  O15  1  0.500  0.719  0.115  1.0
  O  O16  1  0.000  0.500  0.500  1.0
  O  O17  1  0.500  0.281  0.885  1.0
[/CIF]
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