The material structure described by Pr3TaO7 crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Pr sites. In the first Pr site, Pr(1) is bonded in a body-centered cubic geometry to four equivalent O(2) and four equivalent O(3) atoms. In the second Pr site, Pr(2) is bonded to one O(1), two equivalent O(2), and four equivalent O(3) atoms to form distorted PrO7 pentagonal bipyramids that share corners with two equivalent Ta(1)O6 octahedra, corners with three equivalent Pr(2)O7 pentagonal bipyramids, edges with two equivalent Ta(1)O6 octahedra, and edges with two equivalent Pr(2)O7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 38°. Ta(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form TaO6 octahedra that share corners with two equivalent Ta(1)O6 octahedra, corners with four equivalent Pr(2)O7 pentagonal bipyramids, and edges with four equivalent Pr(2)O7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 30°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to two equivalent Pr(2) and two equivalent Ta(1) atoms. In the second O site, O(2) is bonded to two equivalent Pr(1) and two equivalent Pr(2) atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Pr(1), two equivalent Pr(2), and one Ta(1) atom. is represented by the CIF card [CIF]
data_Pr3TaO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.699
_cell_length_b   6.699
_cell_length_c   7.714
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   111.526
_symmetry_Int_Tables_number   1
_cell_volume   322.004
_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
  Pr  Pr0  1  0.000  0.000  0.000  1.0
  Pr  Pr1  1  0.000  0.000  0.500  1.0
  Pr  Pr2  1  0.476  0.928  0.750  1.0
  Pr  Pr3  1  0.524  0.072  0.250  1.0
  Pr  Pr4  1  0.928  0.476  0.750  1.0
  Pr  Pr5  1  0.072  0.524  0.250  1.0
  Ta  Ta6  1  0.500  0.500  0.000  1.0
  Ta  Ta7  1  0.500  0.500  0.500  1.0
  O  O8  1  0.568  0.568  0.750  1.0
  O  O9  1  0.432  0.432  0.250  1.0
  O  O10  1  0.845  0.107  0.750  1.0
  O  O11  1  0.155  0.893  0.250  1.0
  O  O12  1  0.107  0.845  0.750  1.0
  O  O13  1  0.893  0.155  0.250  1.0
  O  O14  1  0.439  0.189  0.965  1.0
  O  O15  1  0.561  0.811  0.465  1.0
  O  O16  1  0.189  0.439  0.965  1.0
  O  O17  1  0.811  0.561  0.465  1.0
  O  O18  1  0.439  0.189  0.535  1.0
  O  O19  1  0.561  0.811  0.035  1.0
  O  O20  1  0.811  0.561  0.035  1.0
  O  O21  1  0.189  0.439  0.535  1.0
[/CIF]
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The material structure described by Pr3TaO7 crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Pr sites. In the first Pr site, Pr(1) is bonded in a body-centered cubic geometry to four equivalent O(2) and four equivalent O(3) atoms. In the second Pr site, Pr(2) is bonded to one O(1), two equivalent O(2), and four equivalent O(3) atoms to form distorted PrO7 pentagonal bipyramids that share corners with two equivalent Ta(1)O6 octahedra, corners with three equivalent Pr(2)O7 pentagonal bipyramids, edges with two equivalent Ta(1)O6 octahedra, and edges with two equivalent Pr(2)O7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 38°. Ta(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form TaO6 octahedra that share corners with two equivalent Ta(1)O6 octahedra, corners with four equivalent Pr(2)O7 pentagonal bipyramids, and edges with four equivalent Pr(2)O7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 30°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to two equivalent Pr(2) and two equivalent Ta(1) atoms. In the second O site, O(2) is bonded to two equivalent Pr(1) and two equivalent Pr(2) atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Pr(1), two equivalent Pr(2), and one Ta(1) atom. is represented by the CIF card [CIF]
data_Pr3TaO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.699
_cell_length_b   6.699
_cell_length_c   7.714
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   111.526
_symmetry_Int_Tables_number   1
_cell_volume   322.004
_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
  Pr  Pr0  1  0.000  0.000  0.000  1.0
  Pr  Pr1  1  0.000  0.000  0.500  1.0
  Pr  Pr2  1  0.476  0.928  0.750  1.0
  Pr  Pr3  1  0.524  0.072  0.250  1.0
  Pr  Pr4  1  0.928  0.476  0.750  1.0
  Pr  Pr5  1  0.072  0.524  0.250  1.0
  Ta  Ta6  1  0.500  0.500  0.000  1.0
  Ta  Ta7  1  0.500  0.500  0.500  1.0
  O  O8  1  0.568  0.568  0.750  1.0
  O  O9  1  0.432  0.432  0.250  1.0
  O  O10  1  0.845  0.107  0.750  1.0
  O  O11  1  0.155  0.893  0.250  1.0
  O  O12  1  0.107  0.845  0.750  1.0
  O  O13  1  0.893  0.155  0.250  1.0
  O  O14  1  0.439  0.189  0.965  1.0
  O  O15  1  0.561  0.811  0.465  1.0
  O  O16  1  0.189  0.439  0.965  1.0
  O  O17  1  0.811  0.561  0.465  1.0
  O  O18  1  0.439  0.189  0.535  1.0
  O  O19  1  0.561  0.811  0.035  1.0
  O  O20  1  0.811  0.561  0.035  1.0
  O  O21  1  0.189  0.439  0.535  1.0
[/CIF]
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