The structure described by PrCaCrO4 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Cmc2_1 space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), and four equivalent O(3) atoms. Pr(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), and four equivalent O(3) atoms. Cr(1) is bonded to one O(1), one O(2), and four equivalent O(3) atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to two equivalent Ca(1), two equivalent Pr(1), and one Cr(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to two equivalent Ca(1), two equivalent Pr(1), and one Cr(1) atom. In the third O site, O(3) is bonded to two equivalent Ca(1), two equivalent Pr(1), and two equivalent Cr(1) atoms to form a mixture of distorted corner, edge, and face-sharing OCa2Pr2Cr2 octahedra. The corner-sharing octahedral tilt angles are 1°. is represented by the CIF file [CIF]
data_CaPrCrO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.595
_cell_length_b   6.595
_cell_length_c   5.611
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   131.184
_symmetry_Int_Tables_number   1
_cell_volume   183.636
_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  0.896  0.104  0.519  1.0
  Ca  Ca1  1  0.104  0.896  0.019  1.0
  Pr  Pr2  1  0.612  0.388  0.483  1.0
  Pr  Pr3  1  0.388  0.612  0.983  1.0
  Cr  Cr4  1  0.249  0.751  0.499  1.0
  Cr  Cr5  1  0.751  0.249  0.999  1.0
  O  O6  1  0.082  0.918  0.442  1.0
  O  O7  1  0.421  0.579  0.554  1.0
  O  O8  1  0.918  0.082  0.942  1.0
  O  O9  1  0.579  0.421  0.054  1.0
  O  O10  1  0.521  0.984  0.252  1.0
  O  O11  1  0.479  0.016  0.752  1.0
  O  O12  1  0.984  0.521  0.752  1.0
  O  O13  1  0.016  0.479  0.252  1.0
[/CIF]
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The structure described by PrCaCrO4 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Cmc2_1 space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), and four equivalent O(3) atoms. Pr(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), and four equivalent O(3) atoms. Cr(1) is bonded to one O(1), one O(2), and four equivalent O(3) atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to two equivalent Ca(1), two equivalent Pr(1), and one Cr(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to two equivalent Ca(1), two equivalent Pr(1), and one Cr(1) atom. In the third O site, O(3) is bonded to two equivalent Ca(1), two equivalent Pr(1), and two equivalent Cr(1) atoms to form a mixture of distorted corner, edge, and face-sharing OCa2Pr2Cr2 octahedra. The corner-sharing octahedral tilt angles are 1°. is represented by the CIF file [CIF]
data_CaPrCrO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.595
_cell_length_b   6.595
_cell_length_c   5.611
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   131.184
_symmetry_Int_Tables_number   1
_cell_volume   183.636
_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  0.896  0.104  0.519  1.0
  Ca  Ca1  1  0.104  0.896  0.019  1.0
  Pr  Pr2  1  0.612  0.388  0.483  1.0
  Pr  Pr3  1  0.388  0.612  0.983  1.0
  Cr  Cr4  1  0.249  0.751  0.499  1.0
  Cr  Cr5  1  0.751  0.249  0.999  1.0
  O  O6  1  0.082  0.918  0.442  1.0
  O  O7  1  0.421  0.579  0.554  1.0
  O  O8  1  0.918  0.082  0.942  1.0
  O  O9  1  0.579  0.421  0.054  1.0
  O  O10  1  0.521  0.984  0.252  1.0
  O  O11  1  0.479  0.016  0.752  1.0
  O  O12  1  0.984  0.521  0.752  1.0
  O  O13  1  0.016  0.479  0.252  1.0
[/CIF]
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