The material described by BaCaPrBiO6 crystallizes in the triclinic P-1 space group. Ba(1) 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. Ca(1) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. There are two inequivalent Pr sites. In the first Pr site, Pr(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form PrO6 octahedra that share corners with two equivalent Bi(2)O6 octahedra and corners with four equivalent Bi(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-38°. In the second Pr site, Pr(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form PrO6 octahedra that share corners with two equivalent Bi(1)O6 octahedra and corners with four equivalent Bi(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-38°. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form BiO6 octahedra that share corners with two equivalent Pr(2)O6 octahedra and corners with four equivalent Pr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-38°. In the second Bi site, Bi(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form BiO6 octahedra that share corners with two equivalent Pr(1)O6 octahedra and corners with four equivalent Pr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-38°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one Ca(1), one Pr(1), and one Bi(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ba(1), one Ca(1), one Pr(2), and one Bi(2) atom. In the third O site, O(3) is bonded to one Ba(1), one Ca(1), one Pr(1), and one Bi(1) atom to form distorted corner-sharing OBaCaPrBi trigonal pyramids. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one Ca(1), one Pr(2), and one Bi(2) atom. In the fifth O site, O(5) is bonded in a distorted see-saw-like geometry to one Ba(1), one Ca(1), one Pr(1), and one Bi(2) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Ba(1), one Ca(1), one Pr(2), and one Bi(1) atom. is represented by the CIF card [CIF]
data_BaCaPrBiO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.081
_cell_length_b   6.193
_cell_length_c   8.721
_cell_angle_alpha   90.155
_cell_angle_beta   89.534
_cell_angle_gamma   90.108
_symmetry_Int_Tables_number   1
_cell_volume   328.409
_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
  Ba  Ba0  1  0.993  0.040  0.251  1.0
  Ba  Ba1  1  0.007  0.960  0.749  1.0
  Ca  Ca2  1  0.511  0.540  0.254  1.0
  Ca  Ca3  1  0.489  0.460  0.746  1.0
  Pr  Pr4  1  0.500  0.000  0.000  1.0
  Pr  Pr5  1  0.000  0.500  0.500  1.0
  Bi  Bi6  1  0.000  0.500  0.000  1.0
  Bi  Bi7  1  0.500  0.000  0.500  1.0
  O  O8  1  0.191  0.218  0.955  1.0
  O  O9  1  0.321  0.708  0.564  1.0
  O  O10  1  0.809  0.782  0.045  1.0
  O  O11  1  0.679  0.292  0.436  1.0
  O  O12  1  0.286  0.687  0.931  1.0
  O  O13  1  0.215  0.194  0.535  1.0
  O  O14  1  0.714  0.313  0.069  1.0
  O  O15  1  0.785  0.806  0.465  1.0
  O  O16  1  0.425  0.929  0.264  1.0
  O  O17  1  0.124  0.487  0.235  1.0
  O  O18  1  0.575  0.071  0.736  1.0
  O  O19  1  0.876  0.513  0.765  1.0
[/CIF]
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The material described by BaCaPrBiO6 crystallizes in the triclinic P-1 space group. Ba(1) 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. Ca(1) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. There are two inequivalent Pr sites. In the first Pr site, Pr(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form PrO6 octahedra that share corners with two equivalent Bi(2)O6 octahedra and corners with four equivalent Bi(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-38°. In the second Pr site, Pr(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form PrO6 octahedra that share corners with two equivalent Bi(1)O6 octahedra and corners with four equivalent Bi(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-38°. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form BiO6 octahedra that share corners with two equivalent Pr(2)O6 octahedra and corners with four equivalent Pr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-38°. In the second Bi site, Bi(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form BiO6 octahedra that share corners with two equivalent Pr(1)O6 octahedra and corners with four equivalent Pr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-38°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one Ca(1), one Pr(1), and one Bi(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ba(1), one Ca(1), one Pr(2), and one Bi(2) atom. In the third O site, O(3) is bonded to one Ba(1), one Ca(1), one Pr(1), and one Bi(1) atom to form distorted corner-sharing OBaCaPrBi trigonal pyramids. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one Ca(1), one Pr(2), and one Bi(2) atom. In the fifth O site, O(5) is bonded in a distorted see-saw-like geometry to one Ba(1), one Ca(1), one Pr(1), and one Bi(2) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Ba(1), one Ca(1), one Pr(2), and one Bi(1) atom. is represented by the CIF card [CIF]
data_BaCaPrBiO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.081
_cell_length_b   6.193
_cell_length_c   8.721
_cell_angle_alpha   90.155
_cell_angle_beta   89.534
_cell_angle_gamma   90.108
_symmetry_Int_Tables_number   1
_cell_volume   328.409
_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
  Ba  Ba0  1  0.993  0.040  0.251  1.0
  Ba  Ba1  1  0.007  0.960  0.749  1.0
  Ca  Ca2  1  0.511  0.540  0.254  1.0
  Ca  Ca3  1  0.489  0.460  0.746  1.0
  Pr  Pr4  1  0.500  0.000  0.000  1.0
  Pr  Pr5  1  0.000  0.500  0.500  1.0
  Bi  Bi6  1  0.000  0.500  0.000  1.0
  Bi  Bi7  1  0.500  0.000  0.500  1.0
  O  O8  1  0.191  0.218  0.955  1.0
  O  O9  1  0.321  0.708  0.564  1.0
  O  O10  1  0.809  0.782  0.045  1.0
  O  O11  1  0.679  0.292  0.436  1.0
  O  O12  1  0.286  0.687  0.931  1.0
  O  O13  1  0.215  0.194  0.535  1.0
  O  O14  1  0.714  0.313  0.069  1.0
  O  O15  1  0.785  0.806  0.465  1.0
  O  O16  1  0.425  0.929  0.264  1.0
  O  O17  1  0.124  0.487  0.235  1.0
  O  O18  1  0.575  0.071  0.736  1.0
  O  O19  1  0.876  0.513  0.765  1.0
[/CIF]
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