The compound described by CaPrO3 is Ilmenite-like structured and crystallizes in the orthorhombic Pnma space group. Ca(1) is bonded in a 6-coordinate geometry to two equivalent O(1) and four equivalent O(2) atoms. Pr(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form corner-sharing PrO6 octahedra. The corner-sharing octahedral tilt angles range from 46-59°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a see-saw-like geometry to two equivalent Ca(1) and two equivalent Pr(1) atoms. In the second O site, O(2) is bonded to two equivalent Ca(1) and two equivalent Pr(1) atoms to form a mixture of distorted corner and edge-sharing OCa2Pr2 trigonal pyramids. is represented by the CIF file [CIF]
data_CaPrO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.105
_cell_length_b   6.322
_cell_length_c   8.446
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   326.023
_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  0.517  0.446  0.750  1.0
  Ca  Ca1  1  0.983  0.946  0.750  1.0
  Ca  Ca2  1  0.017  0.054  0.250  1.0
  Ca  Ca3  1  0.483  0.554  0.250  1.0
  Pr  Pr4  1  0.500  0.000  0.000  1.0
  Pr  Pr5  1  0.500  0.000  0.500  1.0
  Pr  Pr6  1  0.000  0.500  0.000  1.0
  Pr  Pr7  1  0.000  0.500  0.500  1.0
  O  O8  1  0.664  0.898  0.250  1.0
  O  O9  1  0.697  0.699  0.595  1.0
  O  O10  1  0.697  0.699  0.905  1.0
  O  O11  1  0.803  0.199  0.595  1.0
  O  O12  1  0.803  0.199  0.905  1.0
  O  O13  1  0.836  0.398  0.250  1.0
  O  O14  1  0.164  0.602  0.750  1.0
  O  O15  1  0.197  0.801  0.405  1.0
  O  O16  1  0.197  0.801  0.095  1.0
  O  O17  1  0.303  0.301  0.095  1.0
  O  O18  1  0.303  0.301  0.405  1.0
  O  O19  1  0.336  0.102  0.750  1.0
[/CIF]
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The compound described by CaPrO3 is Ilmenite-like structured and crystallizes in the orthorhombic Pnma space group. Ca(1) is bonded in a 6-coordinate geometry to two equivalent O(1) and four equivalent O(2) atoms. Pr(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form corner-sharing PrO6 octahedra. The corner-sharing octahedral tilt angles range from 46-59°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a see-saw-like geometry to two equivalent Ca(1) and two equivalent Pr(1) atoms. In the second O site, O(2) is bonded to two equivalent Ca(1) and two equivalent Pr(1) atoms to form a mixture of distorted corner and edge-sharing OCa2Pr2 trigonal pyramids. is represented by the CIF file [CIF]
data_CaPrO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.105
_cell_length_b   6.322
_cell_length_c   8.446
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   326.023
_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  0.517  0.446  0.750  1.0
  Ca  Ca1  1  0.983  0.946  0.750  1.0
  Ca  Ca2  1  0.017  0.054  0.250  1.0
  Ca  Ca3  1  0.483  0.554  0.250  1.0
  Pr  Pr4  1  0.500  0.000  0.000  1.0
  Pr  Pr5  1  0.500  0.000  0.500  1.0
  Pr  Pr6  1  0.000  0.500  0.000  1.0
  Pr  Pr7  1  0.000  0.500  0.500  1.0
  O  O8  1  0.664  0.898  0.250  1.0
  O  O9  1  0.697  0.699  0.595  1.0
  O  O10  1  0.697  0.699  0.905  1.0
  O  O11  1  0.803  0.199  0.595  1.0
  O  O12  1  0.803  0.199  0.905  1.0
  O  O13  1  0.836  0.398  0.250  1.0
  O  O14  1  0.164  0.602  0.750  1.0
  O  O15  1  0.197  0.801  0.405  1.0
  O  O16  1  0.197  0.801  0.095  1.0
  O  O17  1  0.303  0.301  0.095  1.0
  O  O18  1  0.303  0.301  0.405  1.0
  O  O19  1  0.336  0.102  0.750  1.0
[/CIF]
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