The material described by BaSrPrVO6 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. Ba(1) is bonded in a 9-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 V(2)O6 octahedra and corners with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-22°. 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 V(1)O6 octahedra and corners with four equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 17-24°. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form VO6 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 19-24°. In the second V site, V(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form VO6 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 17-23°. 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 V(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 V(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 V(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 V(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 V(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 V(2) atom. is represented by the CIF file [CIF]
data_BaSrPrVO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.966
_cell_length_b   5.962
_cell_length_c   8.426
_cell_angle_alpha   90.703
_cell_angle_beta   90.542
_cell_angle_gamma   90.281
_symmetry_Int_Tables_number   1
_cell_volume   299.663
_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  0.504  0.519  0.250  1.0
  Ba  Ba1  1  0.496  0.481  0.750  1.0
  Sr  Sr2  1  0.994  0.033  0.255  1.0
  Sr  Sr3  1  0.006  0.967  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
  V  V6  1  0.500  0.000  0.000  1.0
  V  V7  1  0.000  0.500  0.500  1.0
  O  O8  1  0.249  0.197  0.960  1.0
  O  O9  1  0.250  0.698  0.525  1.0
  O  O10  1  0.751  0.803  0.040  1.0
  O  O11  1  0.750  0.302  0.475  1.0
  O  O12  1  0.302  0.750  0.967  1.0
  O  O13  1  0.190  0.240  0.536  1.0
  O  O14  1  0.698  0.250  0.033  1.0
  O  O15  1  0.810  0.760  0.464  1.0
  O  O16  1  0.426  0.000  0.224  1.0
  O  O17  1  0.053  0.471  0.276  1.0
  O  O18  1  0.574  1.000  0.776  1.0
  O  O19  1  0.947  0.529  0.724  1.0
[/CIF]
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The material described by BaSrPrVO6 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. Ba(1) is bonded in a 9-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 V(2)O6 octahedra and corners with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-22°. 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 V(1)O6 octahedra and corners with four equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 17-24°. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form VO6 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 19-24°. In the second V site, V(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form VO6 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 17-23°. 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 V(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 V(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 V(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 V(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 V(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 V(2) atom. is represented by the CIF file [CIF]
data_BaSrPrVO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.966
_cell_length_b   5.962
_cell_length_c   8.426
_cell_angle_alpha   90.703
_cell_angle_beta   90.542
_cell_angle_gamma   90.281
_symmetry_Int_Tables_number   1
_cell_volume   299.663
_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  0.504  0.519  0.250  1.0
  Ba  Ba1  1  0.496  0.481  0.750  1.0
  Sr  Sr2  1  0.994  0.033  0.255  1.0
  Sr  Sr3  1  0.006  0.967  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
  V  V6  1  0.500  0.000  0.000  1.0
  V  V7  1  0.000  0.500  0.500  1.0
  O  O8  1  0.249  0.197  0.960  1.0
  O  O9  1  0.250  0.698  0.525  1.0
  O  O10  1  0.751  0.803  0.040  1.0
  O  O11  1  0.750  0.302  0.475  1.0
  O  O12  1  0.302  0.750  0.967  1.0
  O  O13  1  0.190  0.240  0.536  1.0
  O  O14  1  0.698  0.250  0.033  1.0
  O  O15  1  0.810  0.760  0.464  1.0
  O  O16  1  0.426  0.000  0.224  1.0
  O  O17  1  0.053  0.471  0.276  1.0
  O  O18  1  0.574  1.000  0.776  1.0
  O  O19  1  0.947  0.529  0.724  1.0
[/CIF]
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