The compound described by CaPr3(CoO3)4 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. Ca(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), two equivalent O(5), two equivalent O(6), and two equivalent O(7) atoms. There are three inequivalent Pr sites. In the first Pr site, Pr(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), two equivalent O(5), two equivalent O(6), and two equivalent O(8) atoms. In the second Pr site, Pr(2) is bonded in a 8-coordinate geometry to one O(3), one O(4), two equivalent O(5), two equivalent O(7), and two equivalent O(8) atoms. In the third Pr site, Pr(3) is bonded in a 8-coordinate geometry to one O(3), one O(4), two equivalent O(6), two equivalent O(7), and two equivalent O(8) atoms. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(2), one O(4), one O(5), one O(6), one O(7), and one O(8) atom to form corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles range from 22-27°. In the second Co site, Co(2) is bonded to one O(1), one O(3), one O(5), one O(6), one O(7), and one O(8) atom to form corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles range from 21-24°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ca(1), one Pr(1), and two equivalent Co(2) atoms. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Ca(1), one Pr(1), and two equivalent Co(1) atoms. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Pr(2), one Pr(3), and two equivalent Co(2) atoms. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Pr(2), one Pr(3), and two equivalent Co(1) atoms. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Ca(1), one Pr(1), one Pr(2), one Co(1), and one Co(2) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Ca(1), one Pr(1), one Pr(3), one Co(1), and one Co(2) atom. In the seventh O site, O(7) is bonded in a 5-coordinate geometry to one Ca(1), one Pr(2), one Pr(3), one Co(1), and one Co(2) atom. In the eighth O site, O(8) is bonded in a 5-coordinate geometry to one Pr(1), one Pr(2), one Pr(3), one Co(1), and one Co(2) atom. is represented by the CIF file [CIF]
data_CaPr3(CoO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.680
_cell_length_b   5.444
_cell_length_c   5.461
_cell_angle_alpha   89.833
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   228.333
_cell_formula_units_Z   1
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  0.492  0.459  1.0
  Pr  Pr1  1  0.500  0.009  0.961  1.0
  Pr  Pr2  1  0.000  0.509  0.539  1.0
  Pr  Pr3  1  0.000  0.993  0.039  1.0
  Co  Co4  1  0.254  0.001  0.500  1.0
  Co  Co5  1  0.746  0.500  0.001  1.0
  Co  Co6  1  0.746  0.001  0.500  1.0
  Co  Co7  1  0.254  0.500  0.001  1.0
  O  O8  1  0.500  0.571  0.017  1.0
  O  O9  1  0.500  0.919  0.509  1.0
  O  O10  1  0.000  0.435  0.993  1.0
  O  O11  1  0.000  0.070  0.499  1.0
  O  O12  1  0.289  0.283  0.715  1.0
  O  O13  1  0.718  0.211  0.213  1.0
  O  O14  1  0.790  0.724  0.280  1.0
  O  O15  1  0.213  0.784  0.782  1.0
  O  O16  1  0.210  0.724  0.280  1.0
  O  O17  1  0.787  0.784  0.782  1.0
  O  O18  1  0.711  0.283  0.715  1.0
  O  O19  1  0.282  0.211  0.213  1.0
[/CIF]
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The compound described by CaPr3(CoO3)4 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. Ca(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), two equivalent O(5), two equivalent O(6), and two equivalent O(7) atoms. There are three inequivalent Pr sites. In the first Pr site, Pr(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), two equivalent O(5), two equivalent O(6), and two equivalent O(8) atoms. In the second Pr site, Pr(2) is bonded in a 8-coordinate geometry to one O(3), one O(4), two equivalent O(5), two equivalent O(7), and two equivalent O(8) atoms. In the third Pr site, Pr(3) is bonded in a 8-coordinate geometry to one O(3), one O(4), two equivalent O(6), two equivalent O(7), and two equivalent O(8) atoms. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(2), one O(4), one O(5), one O(6), one O(7), and one O(8) atom to form corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles range from 22-27°. In the second Co site, Co(2) is bonded to one O(1), one O(3), one O(5), one O(6), one O(7), and one O(8) atom to form corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles range from 21-24°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ca(1), one Pr(1), and two equivalent Co(2) atoms. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Ca(1), one Pr(1), and two equivalent Co(1) atoms. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Pr(2), one Pr(3), and two equivalent Co(2) atoms. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Pr(2), one Pr(3), and two equivalent Co(1) atoms. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Ca(1), one Pr(1), one Pr(2), one Co(1), and one Co(2) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Ca(1), one Pr(1), one Pr(3), one Co(1), and one Co(2) atom. In the seventh O site, O(7) is bonded in a 5-coordinate geometry to one Ca(1), one Pr(2), one Pr(3), one Co(1), and one Co(2) atom. In the eighth O site, O(8) is bonded in a 5-coordinate geometry to one Pr(1), one Pr(2), one Pr(3), one Co(1), and one Co(2) atom. is represented by the CIF file [CIF]
data_CaPr3(CoO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.680
_cell_length_b   5.444
_cell_length_c   5.461
_cell_angle_alpha   89.833
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   228.333
_cell_formula_units_Z   1
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  0.492  0.459  1.0
  Pr  Pr1  1  0.500  0.009  0.961  1.0
  Pr  Pr2  1  0.000  0.509  0.539  1.0
  Pr  Pr3  1  0.000  0.993  0.039  1.0
  Co  Co4  1  0.254  0.001  0.500  1.0
  Co  Co5  1  0.746  0.500  0.001  1.0
  Co  Co6  1  0.746  0.001  0.500  1.0
  Co  Co7  1  0.254  0.500  0.001  1.0
  O  O8  1  0.500  0.571  0.017  1.0
  O  O9  1  0.500  0.919  0.509  1.0
  O  O10  1  0.000  0.435  0.993  1.0
  O  O11  1  0.000  0.070  0.499  1.0
  O  O12  1  0.289  0.283  0.715  1.0
  O  O13  1  0.718  0.211  0.213  1.0
  O  O14  1  0.790  0.724  0.280  1.0
  O  O15  1  0.213  0.784  0.782  1.0
  O  O16  1  0.210  0.724  0.280  1.0
  O  O17  1  0.787  0.784  0.782  1.0
  O  O18  1  0.711  0.283  0.715  1.0
  O  O19  1  0.282  0.211  0.213  1.0
[/CIF]
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