The material described by CaPr(WO3)2 crystallizes in the monoclinic P2_1 space group. Ca(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. Pr(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(3), one O(6), two equivalent O(4), and two equivalent O(5) atoms. There are two inequivalent W sites. In the first W site, W(1) is bonded to one O(1), one O(6), two equivalent O(2), and two equivalent O(5) atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedral tilt angles range from 35-36°. In the second W site, W(2) is bonded to one O(1), one O(6), two equivalent O(3), and two equivalent O(4) atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedral tilt angles range from 33-36°. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Ca(1), one Pr(1), one W(1), and one W(2) atom to form distorted corner-sharing OCaPrW2 tetrahedra. In the second O site, O(2) is bonded in a 5-coordinate geometry to two equivalent Ca(1), one Pr(1), and two equivalent W(1) atoms. In the third O site, O(3) is bonded in a 5-coordinate geometry to two equivalent Ca(1), one Pr(1), and two equivalent W(2) atoms. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Ca(1), two equivalent Pr(1), and two equivalent W(2) atoms. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Ca(1), two equivalent Pr(1), and two equivalent W(1) atoms. In the sixth O site, O(6) is bonded to one Ca(1), one Pr(1), one W(1), and one W(2) atom to form distorted corner-sharing OCaPrW2 tetrahedra. is represented by the CIF file [CIF]
data_CaPr(WO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.636
_cell_length_b   5.902
_cell_length_c   8.056
_cell_angle_alpha   89.373
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   267.978
_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
  Ca  Ca0  1  0.518  0.805  0.741  1.0
  Ca  Ca1  1  0.018  0.195  0.259  1.0
  Pr  Pr2  1  0.980  0.308  0.740  1.0
  Pr  Pr3  1  0.480  0.692  0.260  1.0
  W  W4  1  0.999  0.752  0.500  1.0
  W  W5  1  0.000  0.752  1.000  1.0
  W  W6  1  0.500  0.248  0.000  1.0
  W  W7  1  0.499  0.248  0.500  1.0
  O  O8  1  0.892  0.787  0.241  1.0
  O  O9  1  0.809  0.055  0.558  1.0
  O  O10  1  0.805  0.043  0.941  1.0
  O  O11  1  0.699  0.540  0.940  1.0
  O  O12  1  0.689  0.554  0.558  1.0
  O  O13  1  0.610  0.285  0.241  1.0
  O  O14  1  0.392  0.213  0.759  1.0
  O  O15  1  0.309  0.945  0.442  1.0
  O  O16  1  0.305  0.957  0.059  1.0
  O  O17  1  0.189  0.446  0.442  1.0
  O  O18  1  0.199  0.460  0.060  1.0
  O  O19  1  0.110  0.715  0.759  1.0
[/CIF]
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The material described by CaPr(WO3)2 crystallizes in the monoclinic P2_1 space group. Ca(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. Pr(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(3), one O(6), two equivalent O(4), and two equivalent O(5) atoms. There are two inequivalent W sites. In the first W site, W(1) is bonded to one O(1), one O(6), two equivalent O(2), and two equivalent O(5) atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedral tilt angles range from 35-36°. In the second W site, W(2) is bonded to one O(1), one O(6), two equivalent O(3), and two equivalent O(4) atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedral tilt angles range from 33-36°. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Ca(1), one Pr(1), one W(1), and one W(2) atom to form distorted corner-sharing OCaPrW2 tetrahedra. In the second O site, O(2) is bonded in a 5-coordinate geometry to two equivalent Ca(1), one Pr(1), and two equivalent W(1) atoms. In the third O site, O(3) is bonded in a 5-coordinate geometry to two equivalent Ca(1), one Pr(1), and two equivalent W(2) atoms. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Ca(1), two equivalent Pr(1), and two equivalent W(2) atoms. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Ca(1), two equivalent Pr(1), and two equivalent W(1) atoms. In the sixth O site, O(6) is bonded to one Ca(1), one Pr(1), one W(1), and one W(2) atom to form distorted corner-sharing OCaPrW2 tetrahedra. is represented by the CIF file [CIF]
data_CaPr(WO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.636
_cell_length_b   5.902
_cell_length_c   8.056
_cell_angle_alpha   89.373
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   267.978
_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
  Ca  Ca0  1  0.518  0.805  0.741  1.0
  Ca  Ca1  1  0.018  0.195  0.259  1.0
  Pr  Pr2  1  0.980  0.308  0.740  1.0
  Pr  Pr3  1  0.480  0.692  0.260  1.0
  W  W4  1  0.999  0.752  0.500  1.0
  W  W5  1  0.000  0.752  1.000  1.0
  W  W6  1  0.500  0.248  0.000  1.0
  W  W7  1  0.499  0.248  0.500  1.0
  O  O8  1  0.892  0.787  0.241  1.0
  O  O9  1  0.809  0.055  0.558  1.0
  O  O10  1  0.805  0.043  0.941  1.0
  O  O11  1  0.699  0.540  0.940  1.0
  O  O12  1  0.689  0.554  0.558  1.0
  O  O13  1  0.610  0.285  0.241  1.0
  O  O14  1  0.392  0.213  0.759  1.0
  O  O15  1  0.309  0.945  0.442  1.0
  O  O16  1  0.305  0.957  0.059  1.0
  O  O17  1  0.189  0.446  0.442  1.0
  O  O18  1  0.199  0.460  0.060  1.0
  O  O19  1  0.110  0.715  0.759  1.0
[/CIF]
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