The material structure described by CaMoO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(2) and six equivalent O(1) atoms. Mo(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form corner-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles range from 30-32°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to three equivalent Ca(1) and two equivalent Mo(1) atoms. In the second O site, O(2) is bonded to two equivalent Ca(1) and two equivalent Mo(1) atoms to form distorted corner-sharing OCa2Mo2 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaMoO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.425
_cell_length_b   5.632
_cell_length_c   7.807
_cell_angle_alpha   89.998
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   238.544
_cell_formula_units_Z   4
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  0.013  0.052  0.250  1.0
  Ca  Ca1  1  0.513  0.448  0.750  1.0
  Ca  Ca2  1  0.487  0.552  0.250  1.0
  Ca  Ca3  1  0.987  0.948  0.750  1.0
  Mo  Mo4  1  0.500  0.000  0.500  1.0
  Mo  Mo5  1  0.000  0.500  0.500  1.0
  Mo  Mo6  1  0.000  0.500  0.000  1.0
  Mo  Mo7  1  0.500  0.000  0.000  1.0
  O  O8  1  0.299  0.297  0.049  1.0
  O  O9  1  0.799  0.203  0.951  1.0
  O  O10  1  0.201  0.797  0.451  1.0
  O  O11  1  0.701  0.703  0.549  1.0
  O  O12  1  0.701  0.703  0.951  1.0
  O  O13  1  0.201  0.797  0.049  1.0
  O  O14  1  0.799  0.203  0.549  1.0
  O  O15  1  0.299  0.297  0.451  1.0
  O  O16  1  0.905  0.465  0.250  1.0
  O  O17  1  0.405  0.035  0.750  1.0
  O  O18  1  0.595  0.965  0.250  1.0
  O  O19  1  0.095  0.535  0.750  1.0
[/CIF]
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The material structure described by CaMoO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(2) and six equivalent O(1) atoms. Mo(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form corner-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles range from 30-32°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to three equivalent Ca(1) and two equivalent Mo(1) atoms. In the second O site, O(2) is bonded to two equivalent Ca(1) and two equivalent Mo(1) atoms to form distorted corner-sharing OCa2Mo2 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaMoO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.425
_cell_length_b   5.632
_cell_length_c   7.807
_cell_angle_alpha   89.998
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   238.544
_cell_formula_units_Z   4
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  0.013  0.052  0.250  1.0
  Ca  Ca1  1  0.513  0.448  0.750  1.0
  Ca  Ca2  1  0.487  0.552  0.250  1.0
  Ca  Ca3  1  0.987  0.948  0.750  1.0
  Mo  Mo4  1  0.500  0.000  0.500  1.0
  Mo  Mo5  1  0.000  0.500  0.500  1.0
  Mo  Mo6  1  0.000  0.500  0.000  1.0
  Mo  Mo7  1  0.500  0.000  0.000  1.0
  O  O8  1  0.299  0.297  0.049  1.0
  O  O9  1  0.799  0.203  0.951  1.0
  O  O10  1  0.201  0.797  0.451  1.0
  O  O11  1  0.701  0.703  0.549  1.0
  O  O12  1  0.701  0.703  0.951  1.0
  O  O13  1  0.201  0.797  0.049  1.0
  O  O14  1  0.799  0.203  0.549  1.0
  O  O15  1  0.299  0.297  0.451  1.0
  O  O16  1  0.905  0.465  0.250  1.0
  O  O17  1  0.405  0.035  0.750  1.0
  O  O18  1  0.595  0.965  0.250  1.0
  O  O19  1  0.095  0.535  0.750  1.0
[/CIF]
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