The material described by BaSrPrNbO6 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 Nb(2)O6 octahedra and corners with four equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-28°. 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 Nb(1)O6 octahedra and corners with four equivalent Nb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-29°. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form NbO6 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 25-29°. In the second Nb site, Nb(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form NbO6 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 23-29°. 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 Nb(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 Nb(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 Nb(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 Nb(2) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Ba(1), one Sr(1), one Pr(1), and one Nb(2) atom. 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 Nb(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaSrPrNbO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.075
_cell_length_b   6.136
_cell_length_c   8.617
_cell_angle_alpha   90.446
_cell_angle_beta   89.557
_cell_angle_gamma   89.764
_symmetry_Int_Tables_number   1
_cell_volume   321.171
_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  0.994  0.031  0.250  1.0
  Ba  Ba1  1  0.006  0.969  0.750  1.0
  Sr  Sr2  1  0.509  0.539  0.252  1.0
  Sr  Sr3  1  0.491  0.461  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
  Nb  Nb6  1  0.000  0.500  0.000  1.0
  Nb  Nb7  1  0.500  0.000  0.500  1.0
  O  O8  1  0.194  0.235  0.958  1.0
  O  O9  1  0.314  0.727  0.547  1.0
  O  O10  1  0.806  0.765  0.042  1.0
  O  O11  1  0.686  0.273  0.453  1.0
  O  O12  1  0.267  0.691  0.952  1.0
  O  O13  1  0.234  0.194  0.534  1.0
  O  O14  1  0.733  0.309  0.048  1.0
  O  O15  1  0.766  0.806  0.466  1.0
  O  O16  1  0.429  0.962  0.271  1.0
  O  O17  1  0.090  0.490  0.229  1.0
  O  O18  1  0.571  0.038  0.729  1.0
  O  O19  1  0.910  0.510  0.771  1.0
[/CIF]
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The material described by BaSrPrNbO6 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 Nb(2)O6 octahedra and corners with four equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-28°. 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 Nb(1)O6 octahedra and corners with four equivalent Nb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-29°. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form NbO6 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 25-29°. In the second Nb site, Nb(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form NbO6 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 23-29°. 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 Nb(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 Nb(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 Nb(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 Nb(2) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Ba(1), one Sr(1), one Pr(1), and one Nb(2) atom. 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 Nb(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaSrPrNbO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.075
_cell_length_b   6.136
_cell_length_c   8.617
_cell_angle_alpha   90.446
_cell_angle_beta   89.557
_cell_angle_gamma   89.764
_symmetry_Int_Tables_number   1
_cell_volume   321.171
_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  0.994  0.031  0.250  1.0
  Ba  Ba1  1  0.006  0.969  0.750  1.0
  Sr  Sr2  1  0.509  0.539  0.252  1.0
  Sr  Sr3  1  0.491  0.461  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
  Nb  Nb6  1  0.000  0.500  0.000  1.0
  Nb  Nb7  1  0.500  0.000  0.500  1.0
  O  O8  1  0.194  0.235  0.958  1.0
  O  O9  1  0.314  0.727  0.547  1.0
  O  O10  1  0.806  0.765  0.042  1.0
  O  O11  1  0.686  0.273  0.453  1.0
  O  O12  1  0.267  0.691  0.952  1.0
  O  O13  1  0.234  0.194  0.534  1.0
  O  O14  1  0.733  0.309  0.048  1.0
  O  O15  1  0.766  0.806  0.466  1.0
  O  O16  1  0.429  0.962  0.271  1.0
  O  O17  1  0.090  0.490  0.229  1.0
  O  O18  1  0.571  0.038  0.729  1.0
  O  O19  1  0.910  0.510  0.771  1.0
[/CIF]
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