The crystal structure described by CaMoFeO6 crystallizes in the monoclinic Pc space group. Ca(1) is bonded in a 8-coordinate geometry to one O(2), one O(4), one O(5), one O(6), two equivalent O(1), and two equivalent O(3) atoms. Mo(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form MoO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 14-32°. Fe(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form FeO6 octahedra that share corners with six equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 14-32°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ca(1), one Mo(1), and one Fe(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ca(1), one Mo(1), and one Fe(1) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ca(1), one Mo(1), and one Fe(1) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Ca(1), one Mo(1), and one Fe(1) atom. In the fifth O site, O(5) is bonded in a T-shaped geometry to one Ca(1), one Mo(1), and one Fe(1) atom. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Ca(1), one Mo(1), and one Fe(1) atom. is represented by the CIF card [CIF]
data_CaFeMoO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.608
_cell_length_b   5.389
_cell_length_c   9.367
_cell_angle_alpha   55.050
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   232.057
_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  0.314  0.737  0.251  1.0
  Ca  Ca1  1  0.686  0.737  0.751  1.0
  Fe  Fe2  1  0.247  0.995  0.500  1.0
  Fe  Fe3  1  0.753  0.995  1.000  1.0
  Mo  Mo4  1  0.220  0.495  0.002  1.0
  Mo  Mo5  1  0.780  0.495  0.502  1.0
  O  O6  1  0.530  0.253  0.473  1.0
  O  O7  1  0.050  0.748  0.043  1.0
  O  O8  1  0.950  0.748  0.543  1.0
  O  O9  1  0.470  0.253  0.973  1.0
  O  O10  1  0.474  0.688  0.525  1.0
  O  O11  1  0.960  0.342  0.955  1.0
  O  O12  1  0.040  0.342  0.455  1.0
  O  O13  1  0.526  0.688  0.025  1.0
  O  O14  1  0.732  0.802  0.255  1.0
  O  O15  1  0.238  0.176  0.244  1.0
  O  O16  1  0.268  0.802  0.755  1.0
  O  O17  1  0.762  0.176  0.744  1.0
[/CIF]
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The crystal structure described by CaMoFeO6 crystallizes in the monoclinic Pc space group. Ca(1) is bonded in a 8-coordinate geometry to one O(2), one O(4), one O(5), one O(6), two equivalent O(1), and two equivalent O(3) atoms. Mo(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form MoO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 14-32°. Fe(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form FeO6 octahedra that share corners with six equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 14-32°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ca(1), one Mo(1), and one Fe(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ca(1), one Mo(1), and one Fe(1) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ca(1), one Mo(1), and one Fe(1) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Ca(1), one Mo(1), and one Fe(1) atom. In the fifth O site, O(5) is bonded in a T-shaped geometry to one Ca(1), one Mo(1), and one Fe(1) atom. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Ca(1), one Mo(1), and one Fe(1) atom. is represented by the CIF card [CIF]
data_CaFeMoO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.608
_cell_length_b   5.389
_cell_length_c   9.367
_cell_angle_alpha   55.050
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   232.057
_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  0.314  0.737  0.251  1.0
  Ca  Ca1  1  0.686  0.737  0.751  1.0
  Fe  Fe2  1  0.247  0.995  0.500  1.0
  Fe  Fe3  1  0.753  0.995  1.000  1.0
  Mo  Mo4  1  0.220  0.495  0.002  1.0
  Mo  Mo5  1  0.780  0.495  0.502  1.0
  O  O6  1  0.530  0.253  0.473  1.0
  O  O7  1  0.050  0.748  0.043  1.0
  O  O8  1  0.950  0.748  0.543  1.0
  O  O9  1  0.470  0.253  0.973  1.0
  O  O10  1  0.474  0.688  0.525  1.0
  O  O11  1  0.960  0.342  0.955  1.0
  O  O12  1  0.040  0.342  0.455  1.0
  O  O13  1  0.526  0.688  0.025  1.0
  O  O14  1  0.732  0.802  0.255  1.0
  O  O15  1  0.238  0.176  0.244  1.0
  O  O16  1  0.268  0.802  0.755  1.0
  O  O17  1  0.762  0.176  0.744  1.0
[/CIF]
.