The crystal structure described by BaSrPrTiO6 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. Ba(1) is bonded in a 8-coordinate geometry to one O(1), one O(4), one O(6), two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms. Sr(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. 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(6) atoms to form PrO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra and corners with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-26°. In the second Pr site, Pr(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form PrO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra and corners with four equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-27°. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form TiO6 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 23-27°. In the second Ti site, Ti(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form TiO6 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 20-27°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Ba(1), two equivalent Sr(1), one Pr(1), and one Ti(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one Sr(1), one Pr(2), and one Ti(2) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one Sr(1), one Pr(1), and one Ti(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Ba(1), two equivalent Sr(1), one Pr(2), and one Ti(2) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one Sr(1), one Pr(2), and one Ti(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Ba(1), one Sr(1), one Pr(1), and one Ti(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaSrPrTiO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.026
_cell_length_b   6.047
_cell_length_c   8.515
_cell_angle_alpha   90.539
_cell_angle_beta   90.563
_cell_angle_gamma   89.996
_symmetry_Int_Tables_number   1
_cell_volume   310.248
_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  0.506  0.527  0.250  1.0
  Ba  Ba1  1  0.494  0.473  0.750  1.0
  Sr  Sr2  1  0.992  0.036  0.255  1.0
  Sr  Sr3  1  0.008  0.964  0.745  1.0
  Pr  Pr4  1  0.000  0.500  0.000  1.0
  Pr  Pr5  1  0.500  0.000  0.500  1.0
  Ti  Ti6  1  0.500  0.000  0.000  1.0
  Ti  Ti7  1  0.000  0.500  0.500  1.0
  O  O8  1  0.239  0.195  0.954  1.0
  O  O9  1  0.259  0.698  0.532  1.0
  O  O10  1  0.761  0.805  0.046  1.0
  O  O11  1  0.741  0.302  0.468  1.0
  O  O12  1  0.305  0.741  0.962  1.0
  O  O13  1  0.188  0.233  0.543  1.0
  O  O14  1  0.695  0.259  0.038  1.0
  O  O15  1  0.812  0.767  0.457  1.0
  O  O16  1  0.415  0.993  0.227  1.0
  O  O17  1  0.065  0.466  0.273  1.0
  O  O18  1  0.585  0.007  0.773  1.0
  O  O19  1  0.935  0.534  0.727  1.0
[/CIF]
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The crystal structure described by BaSrPrTiO6 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. Ba(1) is bonded in a 8-coordinate geometry to one O(1), one O(4), one O(6), two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms. Sr(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. 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(6) atoms to form PrO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra and corners with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-26°. In the second Pr site, Pr(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form PrO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra and corners with four equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-27°. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form TiO6 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 23-27°. In the second Ti site, Ti(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form TiO6 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 20-27°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Ba(1), two equivalent Sr(1), one Pr(1), and one Ti(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one Sr(1), one Pr(2), and one Ti(2) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one Sr(1), one Pr(1), and one Ti(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Ba(1), two equivalent Sr(1), one Pr(2), and one Ti(2) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one Sr(1), one Pr(2), and one Ti(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Ba(1), one Sr(1), one Pr(1), and one Ti(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaSrPrTiO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.026
_cell_length_b   6.047
_cell_length_c   8.515
_cell_angle_alpha   90.539
_cell_angle_beta   90.563
_cell_angle_gamma   89.996
_symmetry_Int_Tables_number   1
_cell_volume   310.248
_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  0.506  0.527  0.250  1.0
  Ba  Ba1  1  0.494  0.473  0.750  1.0
  Sr  Sr2  1  0.992  0.036  0.255  1.0
  Sr  Sr3  1  0.008  0.964  0.745  1.0
  Pr  Pr4  1  0.000  0.500  0.000  1.0
  Pr  Pr5  1  0.500  0.000  0.500  1.0
  Ti  Ti6  1  0.500  0.000  0.000  1.0
  Ti  Ti7  1  0.000  0.500  0.500  1.0
  O  O8  1  0.239  0.195  0.954  1.0
  O  O9  1  0.259  0.698  0.532  1.0
  O  O10  1  0.761  0.805  0.046  1.0
  O  O11  1  0.741  0.302  0.468  1.0
  O  O12  1  0.305  0.741  0.962  1.0
  O  O13  1  0.188  0.233  0.543  1.0
  O  O14  1  0.695  0.259  0.038  1.0
  O  O15  1  0.812  0.767  0.457  1.0
  O  O16  1  0.415  0.993  0.227  1.0
  O  O17  1  0.065  0.466  0.273  1.0
  O  O18  1  0.585  0.007  0.773  1.0
  O  O19  1  0.935  0.534  0.727  1.0
[/CIF]
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