The material described by Ca2PrO4 crystallizes in the orthorhombic Pbam space group. Ca(1) is bonded in a 6-coordinate geometry to two equivalent O(2) and four equivalent O(1) atoms. Pr(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form edge-sharing PrO6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Ca(1) and one Pr(1) atom to form OCa4Pr square pyramids that share corners with five equivalent O(1)Ca4Pr square pyramids, corners with eight equivalent O(2)Ca2Pr2 trigonal pyramids, edges with four equivalent O(1)Ca4Pr square pyramids, and edges with two equivalent O(2)Ca2Pr2 trigonal pyramids. In the second O site, O(2) is bonded to two equivalent Ca(1) and two equivalent Pr(1) atoms to form distorted OCa2Pr2 trigonal pyramids that share corners with eight equivalent O(1)Ca4Pr square pyramids, corners with four equivalent O(2)Ca2Pr2 trigonal pyramids, edges with two equivalent O(1)Ca4Pr square pyramids, and edges with two equivalent O(2)Ca2Pr2 trigonal pyramids. is represented by the CIF card [CIF]
data_Ca2PrO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.621
_cell_length_b   5.965
_cell_length_c   9.980
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   215.548
_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  0.500  0.059  0.326  1.0
  Ca  Ca1  1  0.500  0.441  0.826  1.0
  Ca  Ca2  1  0.500  0.559  0.174  1.0
  Ca  Ca3  1  0.500  0.941  0.674  1.0
  Pr  Pr4  1  0.000  0.000  0.000  1.0
  Pr  Pr5  1  0.000  0.500  0.500  1.0
  O  O6  1  0.000  0.163  0.786  1.0
  O  O7  1  0.500  0.252  0.039  1.0
  O  O8  1  0.500  0.248  0.539  1.0
  O  O9  1  0.000  0.337  0.286  1.0
  O  O10  1  0.000  0.663  0.714  1.0
  O  O11  1  0.500  0.752  0.461  1.0
  O  O12  1  0.500  0.748  0.961  1.0
  O  O13  1  0.000  0.837  0.214  1.0
[/CIF]
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The material described by Ca2PrO4 crystallizes in the orthorhombic Pbam space group. Ca(1) is bonded in a 6-coordinate geometry to two equivalent O(2) and four equivalent O(1) atoms. Pr(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form edge-sharing PrO6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Ca(1) and one Pr(1) atom to form OCa4Pr square pyramids that share corners with five equivalent O(1)Ca4Pr square pyramids, corners with eight equivalent O(2)Ca2Pr2 trigonal pyramids, edges with four equivalent O(1)Ca4Pr square pyramids, and edges with two equivalent O(2)Ca2Pr2 trigonal pyramids. In the second O site, O(2) is bonded to two equivalent Ca(1) and two equivalent Pr(1) atoms to form distorted OCa2Pr2 trigonal pyramids that share corners with eight equivalent O(1)Ca4Pr square pyramids, corners with four equivalent O(2)Ca2Pr2 trigonal pyramids, edges with two equivalent O(1)Ca4Pr square pyramids, and edges with two equivalent O(2)Ca2Pr2 trigonal pyramids. is represented by the CIF card [CIF]
data_Ca2PrO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.621
_cell_length_b   5.965
_cell_length_c   9.980
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   215.548
_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  0.500  0.059  0.326  1.0
  Ca  Ca1  1  0.500  0.441  0.826  1.0
  Ca  Ca2  1  0.500  0.559  0.174  1.0
  Ca  Ca3  1  0.500  0.941  0.674  1.0
  Pr  Pr4  1  0.000  0.000  0.000  1.0
  Pr  Pr5  1  0.000  0.500  0.500  1.0
  O  O6  1  0.000  0.163  0.786  1.0
  O  O7  1  0.500  0.252  0.039  1.0
  O  O8  1  0.500  0.248  0.539  1.0
  O  O9  1  0.000  0.337  0.286  1.0
  O  O10  1  0.000  0.663  0.714  1.0
  O  O11  1  0.500  0.752  0.461  1.0
  O  O12  1  0.500  0.748  0.961  1.0
  O  O13  1  0.000  0.837  0.214  1.0
[/CIF]
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