The structure described by CaMoO3 is Orthorhombic Perovskite structured and 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. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form corner-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles range from 33-34°. In the second Mo site, Mo(2) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form corner-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles are 34°. 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) and two equivalent Mo(2) atoms. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent Ca(1) and two equivalent Mo(1) atoms. In the third O site, O(3) is bonded to two equivalent Ca(1), one Mo(1), and one Mo(2) atom 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   5.526
_cell_length_b   5.751
_cell_length_c   7.916
_cell_angle_alpha   89.383
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   251.540
_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  0.012  0.051  0.246  1.0
  Ca  Ca1  1  0.512  0.449  0.754  1.0
  Ca  Ca2  1  0.488  0.551  0.246  1.0
  Ca  Ca3  1  0.988  0.949  0.754  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  0.303  0.311  0.049  1.0
  O  O9  1  0.803  0.189  0.951  1.0
  O  O10  1  0.195  0.795  0.444  1.0
  O  O11  1  0.695  0.705  0.556  1.0
  O  O12  1  0.697  0.689  0.951  1.0
  O  O13  1  0.197  0.811  0.049  1.0
  O  O14  1  0.805  0.205  0.556  1.0
  O  O15  1  0.305  0.295  0.444  1.0
  O  O16  1  0.900  0.458  0.250  1.0
  O  O17  1  0.400  0.042  0.750  1.0
  O  O18  1  0.600  0.958  0.250  1.0
  O  O19  1  0.100  0.542  0.750  1.0
[/CIF]
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The structure described by CaMoO3 is Orthorhombic Perovskite structured and 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. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form corner-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles range from 33-34°. In the second Mo site, Mo(2) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form corner-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles are 34°. 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) and two equivalent Mo(2) atoms. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent Ca(1) and two equivalent Mo(1) atoms. In the third O site, O(3) is bonded to two equivalent Ca(1), one Mo(1), and one Mo(2) atom 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   5.526
_cell_length_b   5.751
_cell_length_c   7.916
_cell_angle_alpha   89.383
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   251.540
_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  0.012  0.051  0.246  1.0
  Ca  Ca1  1  0.512  0.449  0.754  1.0
  Ca  Ca2  1  0.488  0.551  0.246  1.0
  Ca  Ca3  1  0.988  0.949  0.754  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  0.303  0.311  0.049  1.0
  O  O9  1  0.803  0.189  0.951  1.0
  O  O10  1  0.195  0.795  0.444  1.0
  O  O11  1  0.695  0.705  0.556  1.0
  O  O12  1  0.697  0.689  0.951  1.0
  O  O13  1  0.197  0.811  0.049  1.0
  O  O14  1  0.805  0.205  0.556  1.0
  O  O15  1  0.305  0.295  0.444  1.0
  O  O16  1  0.900  0.458  0.250  1.0
  O  O17  1  0.400  0.042  0.750  1.0
  O  O18  1  0.600  0.958  0.250  1.0
  O  O19  1  0.100  0.542  0.750  1.0
[/CIF]
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