The material described by BaPrWInO6 crystallizes in the orthorhombic Pnnn space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms to form BaO12 cuboctahedra that share faces with four equivalent Pr(1)O6 octahedra and faces with four equivalent W(1)O6 octahedra. In the second Ba site, Ba(2) is bonded in a 12-coordinate geometry to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms. Pr(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form PrO6 octahedra that share corners with six equivalent W(1)O6 octahedra and faces with two equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 12-14°. W(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form WO6 octahedra that share corners with six equivalent Pr(1)O6 octahedra and faces with two equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 12-14°. There are two inequivalent In sites. In the first In site, In(1) is bonded in a distorted square co-planar geometry to four equivalent O(2) atoms. In the second In site, In(2) is bonded in a distorted square co-planar geometry to four equivalent O(1) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Ba(1), one Ba(2), one Pr(1), one W(1), and one In(2) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Ba(1), one Ba(2), one Pr(1), one W(1), and one In(1) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Ba(1), one Ba(2), one Pr(1), and one W(1) atom. is represented by the CIF card [CIF]
data_BaPrInWO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.651
_cell_length_b   8.676
_cell_length_c   8.647
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   649.081
_cell_formula_units_Z   4
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  0.000  0.000  0.000  1.0
  Ba  Ba1  1  0.500  0.500  0.500  1.0
  Ba  Ba2  1  0.500  0.000  0.500  1.0
  Ba  Ba3  1  0.000  0.500  0.000  1.0
  Pr  Pr4  1  0.750  0.750  0.750  1.0
  Pr  Pr5  1  0.250  0.250  0.750  1.0
  Pr  Pr6  1  0.250  0.750  0.250  1.0
  Pr  Pr7  1  0.750  0.250  0.250  1.0
  In  In8  1  0.000  0.500  0.500  1.0
  In  In9  1  0.500  0.500  0.000  1.0
  In  In10  1  0.500  0.000  0.000  1.0
  In  In11  1  0.000  0.000  0.500  1.0
  W  W12  1  0.250  0.250  0.250  1.0
  W  W13  1  0.750  0.750  0.250  1.0
  W  W14  1  0.750  0.250  0.750  1.0
  W  W15  1  0.250  0.750  0.750  1.0
  O  O16  1  0.025  0.225  0.262  1.0
  O  O17  1  0.975  0.775  0.262  1.0
  O  O18  1  0.975  0.225  0.738  1.0
  O  O19  1  0.025  0.775  0.738  1.0
  O  O20  1  0.274  0.025  0.237  1.0
  O  O21  1  0.274  0.975  0.763  1.0
  O  O22  1  0.726  0.975  0.237  1.0
  O  O23  1  0.726  0.025  0.763  1.0
  O  O24  1  0.222  0.261  0.024  1.0
  O  O25  1  0.778  0.261  0.976  1.0
  O  O26  1  0.222  0.739  0.976  1.0
  O  O27  1  0.778  0.739  0.024  1.0
  O  O28  1  0.475  0.275  0.238  1.0
  O  O29  1  0.525  0.725  0.238  1.0
  O  O30  1  0.525  0.275  0.762  1.0
  O  O31  1  0.475  0.725  0.762  1.0
  O  O32  1  0.226  0.475  0.263  1.0
  O  O33  1  0.226  0.525  0.737  1.0
  O  O34  1  0.774  0.525  0.263  1.0
  O  O35  1  0.774  0.475  0.737  1.0
  O  O36  1  0.278  0.239  0.476  1.0
  O  O37  1  0.722  0.239  0.524  1.0
  O  O38  1  0.278  0.761  0.524  1.0
  O  O39  1  0.722  0.761  0.476  1.0
[/CIF]
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The material described by BaPrWInO6 crystallizes in the orthorhombic Pnnn space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms to form BaO12 cuboctahedra that share faces with four equivalent Pr(1)O6 octahedra and faces with four equivalent W(1)O6 octahedra. In the second Ba site, Ba(2) is bonded in a 12-coordinate geometry to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms. Pr(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form PrO6 octahedra that share corners with six equivalent W(1)O6 octahedra and faces with two equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 12-14°. W(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form WO6 octahedra that share corners with six equivalent Pr(1)O6 octahedra and faces with two equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 12-14°. There are two inequivalent In sites. In the first In site, In(1) is bonded in a distorted square co-planar geometry to four equivalent O(2) atoms. In the second In site, In(2) is bonded in a distorted square co-planar geometry to four equivalent O(1) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Ba(1), one Ba(2), one Pr(1), one W(1), and one In(2) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Ba(1), one Ba(2), one Pr(1), one W(1), and one In(1) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Ba(1), one Ba(2), one Pr(1), and one W(1) atom. is represented by the CIF card [CIF]
data_BaPrInWO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.651
_cell_length_b   8.676
_cell_length_c   8.647
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   649.081
_cell_formula_units_Z   4
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  0.000  0.000  0.000  1.0
  Ba  Ba1  1  0.500  0.500  0.500  1.0
  Ba  Ba2  1  0.500  0.000  0.500  1.0
  Ba  Ba3  1  0.000  0.500  0.000  1.0
  Pr  Pr4  1  0.750  0.750  0.750  1.0
  Pr  Pr5  1  0.250  0.250  0.750  1.0
  Pr  Pr6  1  0.250  0.750  0.250  1.0
  Pr  Pr7  1  0.750  0.250  0.250  1.0
  In  In8  1  0.000  0.500  0.500  1.0
  In  In9  1  0.500  0.500  0.000  1.0
  In  In10  1  0.500  0.000  0.000  1.0
  In  In11  1  0.000  0.000  0.500  1.0
  W  W12  1  0.250  0.250  0.250  1.0
  W  W13  1  0.750  0.750  0.250  1.0
  W  W14  1  0.750  0.250  0.750  1.0
  W  W15  1  0.250  0.750  0.750  1.0
  O  O16  1  0.025  0.225  0.262  1.0
  O  O17  1  0.975  0.775  0.262  1.0
  O  O18  1  0.975  0.225  0.738  1.0
  O  O19  1  0.025  0.775  0.738  1.0
  O  O20  1  0.274  0.025  0.237  1.0
  O  O21  1  0.274  0.975  0.763  1.0
  O  O22  1  0.726  0.975  0.237  1.0
  O  O23  1  0.726  0.025  0.763  1.0
  O  O24  1  0.222  0.261  0.024  1.0
  O  O25  1  0.778  0.261  0.976  1.0
  O  O26  1  0.222  0.739  0.976  1.0
  O  O27  1  0.778  0.739  0.024  1.0
  O  O28  1  0.475  0.275  0.238  1.0
  O  O29  1  0.525  0.725  0.238  1.0
  O  O30  1  0.525  0.275  0.762  1.0
  O  O31  1  0.475  0.725  0.762  1.0
  O  O32  1  0.226  0.475  0.263  1.0
  O  O33  1  0.226  0.525  0.737  1.0
  O  O34  1  0.774  0.525  0.263  1.0
  O  O35  1  0.774  0.475  0.737  1.0
  O  O36  1  0.278  0.239  0.476  1.0
  O  O37  1  0.722  0.239  0.524  1.0
  O  O38  1  0.278  0.761  0.524  1.0
  O  O39  1  0.722  0.761  0.476  1.0
[/CIF]
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