The crystal structure described by Ca2FeMoO6 crystallizes in the monoclinic P2_1/c space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(3), three equivalent O(1), and three equivalent O(2) atoms. Mo(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form MoO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-31°. Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form FeO6 octahedra that share corners with six equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-31°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to three equivalent Ca(1), one Mo(1), and one Fe(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent Ca(1), one Mo(1), and one Fe(1) atom. In the third O site, O(3) is bonded to two equivalent Ca(1), one Mo(1), and one Fe(1) atom to form distorted corner-sharing OCa2FeMo tetrahedra. is represented by the CIF card [CIF]
data_Ca2FeMoO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.597
_cell_length_b   5.458
_cell_length_c   9.502
_cell_angle_alpha   55.481
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   239.163
_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  0.948  0.266  0.246  1.0
  Ca  Ca1  1  0.448  0.734  0.254  1.0
  Ca  Ca2  1  0.052  0.734  0.754  1.0
  Ca  Ca3  1  0.552  0.266  0.746  1.0
  Fe  Fe4  1  0.000  0.500  0.500  1.0
  Fe  Fe5  1  0.500  0.500  0.000  1.0
  Mo  Mo6  1  0.000  0.000  0.000  1.0
  Mo  Mo7  1  0.500  0.000  0.500  1.0
  O  O8  1  0.706  0.349  0.451  1.0
  O  O9  1  0.205  0.651  0.049  1.0
  O  O10  1  0.294  0.651  0.549  1.0
  O  O11  1  0.794  0.349  0.951  1.0
  O  O12  1  0.785  0.760  0.548  1.0
  O  O13  1  0.285  0.240  0.952  1.0
  O  O14  1  0.215  0.240  0.452  1.0
  O  O15  1  0.715  0.760  0.048  1.0
  O  O16  1  0.529  0.160  0.248  1.0
  O  O17  1  0.029  0.840  0.252  1.0
  O  O18  1  0.971  0.160  0.748  1.0
  O  O19  1  0.471  0.840  0.752  1.0
[/CIF]
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The crystal structure described by Ca2FeMoO6 crystallizes in the monoclinic P2_1/c space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(3), three equivalent O(1), and three equivalent O(2) atoms. Mo(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form MoO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-31°. Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form FeO6 octahedra that share corners with six equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-31°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to three equivalent Ca(1), one Mo(1), and one Fe(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent Ca(1), one Mo(1), and one Fe(1) atom. In the third O site, O(3) is bonded to two equivalent Ca(1), one Mo(1), and one Fe(1) atom to form distorted corner-sharing OCa2FeMo tetrahedra. is represented by the CIF card [CIF]
data_Ca2FeMoO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.597
_cell_length_b   5.458
_cell_length_c   9.502
_cell_angle_alpha   55.481
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   239.163
_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  0.948  0.266  0.246  1.0
  Ca  Ca1  1  0.448  0.734  0.254  1.0
  Ca  Ca2  1  0.052  0.734  0.754  1.0
  Ca  Ca3  1  0.552  0.266  0.746  1.0
  Fe  Fe4  1  0.000  0.500  0.500  1.0
  Fe  Fe5  1  0.500  0.500  0.000  1.0
  Mo  Mo6  1  0.000  0.000  0.000  1.0
  Mo  Mo7  1  0.500  0.000  0.500  1.0
  O  O8  1  0.706  0.349  0.451  1.0
  O  O9  1  0.205  0.651  0.049  1.0
  O  O10  1  0.294  0.651  0.549  1.0
  O  O11  1  0.794  0.349  0.951  1.0
  O  O12  1  0.785  0.760  0.548  1.0
  O  O13  1  0.285  0.240  0.952  1.0
  O  O14  1  0.215  0.240  0.452  1.0
  O  O15  1  0.715  0.760  0.048  1.0
  O  O16  1  0.529  0.160  0.248  1.0
  O  O17  1  0.029  0.840  0.252  1.0
  O  O18  1  0.971  0.160  0.748  1.0
  O  O19  1  0.471  0.840  0.752  1.0
[/CIF]
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