The material structure described by Ba4Pr3BiO12 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(4), one O(6), two equivalent O(3), and two equivalent O(5) atoms. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(3), one O(5), two equivalent O(4), and two equivalent O(6) atoms. There are three inequivalent Pr sites. In the first Pr site, Pr(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(6) atoms to form PrO6 octahedra that share corners with two equivalent Pr(3)O6 octahedra and corners with four equivalent Bi(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-27°. In the second Pr site, Pr(2) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form PrO6 octahedra that share corners with two equivalent Bi(1)O6 octahedra and corners with four equivalent Pr(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-31°. In the third Pr site, Pr(3) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form corner-sharing PrO6 octahedra. The corner-sharing octahedral tilt angles range from 27-31°. 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 21-26°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(2), one Pr(2), and one Bi(1) atom. In the second O site, O(2) is bonded to one Ba(1), one Ba(2), one Pr(1), and one Pr(3) atom to form distorted corner-sharing OBa2Pr2 tetrahedra. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Ba(2), two equivalent Ba(1), one Pr(1), and one Bi(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Ba(1), two equivalent Ba(2), one Pr(2), and one Pr(3) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Ba(2), two equivalent Ba(1), one Pr(2), and one Pr(3) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Ba(1), two equivalent Ba(2), one Pr(1), and one Bi(1) atom. is represented by the CIF file [CIF]
data_Ba4Pr3BiO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.341
_cell_length_b   6.389
_cell_length_c   9.009
_cell_angle_alpha   89.903
_cell_angle_beta   89.899
_cell_angle_gamma   89.991
_symmetry_Int_Tables_number   1
_cell_volume   364.979
_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
  Ba  Ba0  1  0.509  0.531  0.243  1.0
  Ba  Ba1  1  0.995  0.032  0.242  1.0
  Ba  Ba2  1  0.491  0.469  0.757  1.0
  Ba  Ba3  1  0.005  0.968  0.758  1.0
  Pr  Pr4  1  0.500  0.000  0.000  1.0
  Pr  Pr5  1  0.000  0.500  0.500  1.0
  Pr  Pr6  1  0.500  0.000  0.500  1.0
  Bi  Bi7  1  0.000  0.500  0.000  1.0
  O  O8  1  0.081  0.482  0.234  1.0
  O  O9  1  0.419  0.972  0.248  1.0
  O  O10  1  0.919  0.518  0.766  1.0
  O  O11  1  0.581  0.028  0.752  1.0
  O  O12  1  0.259  0.715  0.956  1.0
  O  O13  1  0.199  0.201  0.544  1.0
  O  O14  1  0.700  0.301  0.453  1.0
  O  O15  1  0.788  0.761  0.040  1.0
  O  O16  1  0.741  0.285  0.044  1.0
  O  O17  1  0.801  0.799  0.456  1.0
  O  O18  1  0.300  0.699  0.547  1.0
  O  O19  1  0.212  0.239  0.960  1.0
[/CIF]
.
The material structure described by Ba4Pr3BiO12 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(4), one O(6), two equivalent O(3), and two equivalent O(5) atoms. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(3), one O(5), two equivalent O(4), and two equivalent O(6) atoms. There are three inequivalent Pr sites. In the first Pr site, Pr(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(6) atoms to form PrO6 octahedra that share corners with two equivalent Pr(3)O6 octahedra and corners with four equivalent Bi(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-27°. In the second Pr site, Pr(2) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form PrO6 octahedra that share corners with two equivalent Bi(1)O6 octahedra and corners with four equivalent Pr(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-31°. In the third Pr site, Pr(3) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form corner-sharing PrO6 octahedra. The corner-sharing octahedral tilt angles range from 27-31°. 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 21-26°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(2), one Pr(2), and one Bi(1) atom. In the second O site, O(2) is bonded to one Ba(1), one Ba(2), one Pr(1), and one Pr(3) atom to form distorted corner-sharing OBa2Pr2 tetrahedra. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Ba(2), two equivalent Ba(1), one Pr(1), and one Bi(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Ba(1), two equivalent Ba(2), one Pr(2), and one Pr(3) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Ba(2), two equivalent Ba(1), one Pr(2), and one Pr(3) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Ba(1), two equivalent Ba(2), one Pr(1), and one Bi(1) atom. is represented by the CIF file [CIF]
data_Ba4Pr3BiO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.341
_cell_length_b   6.389
_cell_length_c   9.009
_cell_angle_alpha   89.903
_cell_angle_beta   89.899
_cell_angle_gamma   89.991
_symmetry_Int_Tables_number   1
_cell_volume   364.979
_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
  Ba  Ba0  1  0.509  0.531  0.243  1.0
  Ba  Ba1  1  0.995  0.032  0.242  1.0
  Ba  Ba2  1  0.491  0.469  0.757  1.0
  Ba  Ba3  1  0.005  0.968  0.758  1.0
  Pr  Pr4  1  0.500  0.000  0.000  1.0
  Pr  Pr5  1  0.000  0.500  0.500  1.0
  Pr  Pr6  1  0.500  0.000  0.500  1.0
  Bi  Bi7  1  0.000  0.500  0.000  1.0
  O  O8  1  0.081  0.482  0.234  1.0
  O  O9  1  0.419  0.972  0.248  1.0
  O  O10  1  0.919  0.518  0.766  1.0
  O  O11  1  0.581  0.028  0.752  1.0
  O  O12  1  0.259  0.715  0.956  1.0
  O  O13  1  0.199  0.201  0.544  1.0
  O  O14  1  0.700  0.301  0.453  1.0
  O  O15  1  0.788  0.761  0.040  1.0
  O  O16  1  0.741  0.285  0.044  1.0
  O  O17  1  0.801  0.799  0.456  1.0
  O  O18  1  0.300  0.699  0.547  1.0
  O  O19  1  0.212  0.239  0.960  1.0
[/CIF]
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