The compound described by CaMoO3 is Orthorhombic Perovskite structured and crystallizes in the triclinic P-1 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to one O(1), one O(4), one O(5), one O(6), two equivalent O(2), and two equivalent O(3) atoms. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to one O(2), one O(3), one O(5), one O(6), two equivalent O(1), and two equivalent O(4) atoms. There are four inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(6) atoms to form corner-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles range from 32-34°. In the second Mo site, Mo(2) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms to form corner-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles range from 32-34°. In the third Mo site, Mo(3) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms to form corner-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles range from 31-34°. In the fourth Mo site, Mo(4) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(6) atoms to form corner-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles range from 31-34°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Ca(1), two equivalent Ca(2), one Mo(3), and one Mo(4) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Ca(2), two equivalent Ca(1), one Mo(3), and one Mo(4) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Ca(2), two equivalent Ca(1), one Mo(1), and one Mo(2) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Ca(1), two equivalent Ca(2), one Mo(1), and one Mo(2) atom. In the fifth O site, O(5) is bonded to one Ca(1), one Ca(2), one Mo(2), and one Mo(3) atom to form distorted corner-sharing OCa2Mo2 tetrahedra. In the sixth O site, O(6) is bonded to one Ca(1), one Ca(2), one Mo(1), and one Mo(4) atom to form distorted corner-sharing OCa2Mo2 tetrahedra. is represented by the CIF card [CIF]
data_CaMoO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.505
_cell_length_b   5.730
_cell_length_c   7.986
_cell_angle_alpha   89.803
_cell_angle_beta   89.890
_cell_angle_gamma   89.273
_symmetry_Int_Tables_number   1
_cell_volume   251.896
_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  0.010  0.048  0.752  1.0
  Ca  Ca1  1  0.514  0.444  0.249  1.0
  Ca  Ca2  1  0.486  0.556  0.751  1.0
  Ca  Ca3  1  0.990  0.952  0.248  1.0
  Mo  Mo4  1  0.500  0.000  0.000  1.0
  Mo  Mo5  1  0.000  0.500  0.000  1.0
  Mo  Mo6  1  0.000  0.500  0.500  1.0
  Mo  Mo7  1  0.500  0.000  0.500  1.0
  O  O8  1  0.288  0.310  0.548  1.0
  O  O9  1  0.810  0.209  0.443  1.0
  O  O10  1  0.193  0.794  0.948  1.0
  O  O11  1  0.698  0.700  0.056  1.0
  O  O12  1  0.712  0.690  0.452  1.0
  O  O13  1  0.190  0.791  0.557  1.0
  O  O14  1  0.807  0.206  0.052  1.0
  O  O15  1  0.302  0.300  0.944  1.0
  O  O16  1  0.898  0.458  0.745  1.0
  O  O17  1  0.398  0.040  0.243  1.0
  O  O18  1  0.602  0.960  0.757  1.0
  O  O19  1  0.102  0.542  0.255  1.0
[/CIF]
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The compound described by CaMoO3 is Orthorhombic Perovskite structured and crystallizes in the triclinic P-1 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to one O(1), one O(4), one O(5), one O(6), two equivalent O(2), and two equivalent O(3) atoms. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to one O(2), one O(3), one O(5), one O(6), two equivalent O(1), and two equivalent O(4) atoms. There are four inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(6) atoms to form corner-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles range from 32-34°. In the second Mo site, Mo(2) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms to form corner-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles range from 32-34°. In the third Mo site, Mo(3) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms to form corner-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles range from 31-34°. In the fourth Mo site, Mo(4) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(6) atoms to form corner-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles range from 31-34°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Ca(1), two equivalent Ca(2), one Mo(3), and one Mo(4) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Ca(2), two equivalent Ca(1), one Mo(3), and one Mo(4) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Ca(2), two equivalent Ca(1), one Mo(1), and one Mo(2) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Ca(1), two equivalent Ca(2), one Mo(1), and one Mo(2) atom. In the fifth O site, O(5) is bonded to one Ca(1), one Ca(2), one Mo(2), and one Mo(3) atom to form distorted corner-sharing OCa2Mo2 tetrahedra. In the sixth O site, O(6) is bonded to one Ca(1), one Ca(2), one Mo(1), and one Mo(4) atom to form distorted corner-sharing OCa2Mo2 tetrahedra. is represented by the CIF card [CIF]
data_CaMoO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.505
_cell_length_b   5.730
_cell_length_c   7.986
_cell_angle_alpha   89.803
_cell_angle_beta   89.890
_cell_angle_gamma   89.273
_symmetry_Int_Tables_number   1
_cell_volume   251.896
_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  0.010  0.048  0.752  1.0
  Ca  Ca1  1  0.514  0.444  0.249  1.0
  Ca  Ca2  1  0.486  0.556  0.751  1.0
  Ca  Ca3  1  0.990  0.952  0.248  1.0
  Mo  Mo4  1  0.500  0.000  0.000  1.0
  Mo  Mo5  1  0.000  0.500  0.000  1.0
  Mo  Mo6  1  0.000  0.500  0.500  1.0
  Mo  Mo7  1  0.500  0.000  0.500  1.0
  O  O8  1  0.288  0.310  0.548  1.0
  O  O9  1  0.810  0.209  0.443  1.0
  O  O10  1  0.193  0.794  0.948  1.0
  O  O11  1  0.698  0.700  0.056  1.0
  O  O12  1  0.712  0.690  0.452  1.0
  O  O13  1  0.190  0.791  0.557  1.0
  O  O14  1  0.807  0.206  0.052  1.0
  O  O15  1  0.302  0.300  0.944  1.0
  O  O16  1  0.898  0.458  0.745  1.0
  O  O17  1  0.398  0.040  0.243  1.0
  O  O18  1  0.602  0.960  0.757  1.0
  O  O19  1  0.102  0.542  0.255  1.0
[/CIF]
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