The material described by BaSrPrHfO6 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(2), one O(3), one O(5), one O(6), two equivalent O(1), and two equivalent O(4) atoms. Sr(1) is bonded in a 8-coordinate geometry to one O(1), one O(4), one O(5), one O(6), two equivalent O(2), and two equivalent O(3) 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(5) atoms to form PrO6 octahedra that share corners with two equivalent Hf(2)O6 octahedra and corners with four equivalent Hf(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-29°. 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 Hf(1)O6 octahedra and corners with four equivalent Hf(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-32°. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form HfO6 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 27-32°. In the second Hf site, Hf(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form HfO6 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 24-31°. 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 Sr(1), one Pr(1), and one Hf(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Ba(1), two equivalent Sr(1), one Pr(2), and one Hf(2) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Ba(1), two equivalent Sr(1), one Pr(1), and one Hf(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one Sr(1), one Pr(2), and one Hf(2) atom. In the fifth O site, O(5) is bonded to one Ba(1), one Sr(1), one Pr(1), and one Hf(2) atom to form distorted corner-sharing OBaSrPrHf tetrahedra. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Ba(1), one Sr(1), one Pr(2), and one Hf(1) atom. is represented by the CIF file [CIF]
data_BaSrPrHfO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.104
_cell_length_b   6.193
_cell_length_c   8.659
_cell_angle_alpha   90.363
_cell_angle_beta   89.617
_cell_angle_gamma   90.059
_symmetry_Int_Tables_number   1
_cell_volume   327.288
_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  0.992  0.034  0.250  1.0
  Ba  Ba1  1  0.008  0.966  0.750  1.0
  Sr  Sr2  1  0.512  0.541  0.252  1.0
  Sr  Sr3  1  0.488  0.459  0.748  1.0
  Pr  Pr4  1  0.500  0.000  0.000  1.0
  Pr  Pr5  1  0.000  0.500  0.500  1.0
  Hf  Hf6  1  0.000  0.500  0.000  1.0
  Hf  Hf7  1  0.500  0.000  0.500  1.0
  O  O8  1  0.194  0.229  0.954  1.0
  O  O9  1  0.313  0.723  0.552  1.0
  O  O10  1  0.806  0.771  0.046  1.0
  O  O11  1  0.687  0.277  0.448  1.0
  O  O12  1  0.274  0.693  0.948  1.0
  O  O13  1  0.228  0.197  0.539  1.0
  O  O14  1  0.726  0.307  0.052  1.0
  O  O15  1  0.772  0.803  0.461  1.0
  O  O16  1  0.422  0.954  0.267  1.0
  O  O17  1  0.098  0.482  0.232  1.0
  O  O18  1  0.578  0.046  0.733  1.0
  O  O19  1  0.902  0.518  0.768  1.0
[/CIF]
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The material described by BaSrPrHfO6 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(2), one O(3), one O(5), one O(6), two equivalent O(1), and two equivalent O(4) atoms. Sr(1) is bonded in a 8-coordinate geometry to one O(1), one O(4), one O(5), one O(6), two equivalent O(2), and two equivalent O(3) 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(5) atoms to form PrO6 octahedra that share corners with two equivalent Hf(2)O6 octahedra and corners with four equivalent Hf(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-29°. 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 Hf(1)O6 octahedra and corners with four equivalent Hf(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-32°. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form HfO6 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 27-32°. In the second Hf site, Hf(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form HfO6 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 24-31°. 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 Sr(1), one Pr(1), and one Hf(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Ba(1), two equivalent Sr(1), one Pr(2), and one Hf(2) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Ba(1), two equivalent Sr(1), one Pr(1), and one Hf(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one Sr(1), one Pr(2), and one Hf(2) atom. In the fifth O site, O(5) is bonded to one Ba(1), one Sr(1), one Pr(1), and one Hf(2) atom to form distorted corner-sharing OBaSrPrHf tetrahedra. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Ba(1), one Sr(1), one Pr(2), and one Hf(1) atom. is represented by the CIF file [CIF]
data_BaSrPrHfO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.104
_cell_length_b   6.193
_cell_length_c   8.659
_cell_angle_alpha   90.363
_cell_angle_beta   89.617
_cell_angle_gamma   90.059
_symmetry_Int_Tables_number   1
_cell_volume   327.288
_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  0.992  0.034  0.250  1.0
  Ba  Ba1  1  0.008  0.966  0.750  1.0
  Sr  Sr2  1  0.512  0.541  0.252  1.0
  Sr  Sr3  1  0.488  0.459  0.748  1.0
  Pr  Pr4  1  0.500  0.000  0.000  1.0
  Pr  Pr5  1  0.000  0.500  0.500  1.0
  Hf  Hf6  1  0.000  0.500  0.000  1.0
  Hf  Hf7  1  0.500  0.000  0.500  1.0
  O  O8  1  0.194  0.229  0.954  1.0
  O  O9  1  0.313  0.723  0.552  1.0
  O  O10  1  0.806  0.771  0.046  1.0
  O  O11  1  0.687  0.277  0.448  1.0
  O  O12  1  0.274  0.693  0.948  1.0
  O  O13  1  0.228  0.197  0.539  1.0
  O  O14  1  0.726  0.307  0.052  1.0
  O  O15  1  0.772  0.803  0.461  1.0
  O  O16  1  0.422  0.954  0.267  1.0
  O  O17  1  0.098  0.482  0.232  1.0
  O  O18  1  0.578  0.046  0.733  1.0
  O  O19  1  0.902  0.518  0.768  1.0
[/CIF]
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