The crystal structure described by Tb2Pr2O5 crystallizes in the tetragonal P4/mmm space group. Tb(1) is bonded to one O(2) and four equivalent O(1) atoms to form TbO5 square pyramids that share corners with five equivalent Tb(1)O5 square pyramids and faces with four equivalent Pr(2)O12 cuboctahedra. There are two inequivalent Pr sites. In the first Pr site, Pr(1) is bonded in a body-centered cubic geometry to eight equivalent O(1) atoms. In the second Pr site, Pr(2) is bonded to four equivalent O(2) and eight equivalent O(1) atoms to form PrO12 cuboctahedra that share corners with four equivalent Pr(2)O12 cuboctahedra, faces with four equivalent Pr(2)O12 cuboctahedra, and faces with eight equivalent Tb(1)O5 square pyramids. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Tb(1), two equivalent Pr(1), and two equivalent Pr(2) atoms to form a mixture of distorted edge, face, and corner-sharing OTb2Pr4 octahedra. The corner-sharing octahedral tilt angles range from 0-65°. In the second O site, O(2) is bonded in a linear geometry to two equivalent Tb(1) and four equivalent Pr(2) atoms. is represented by the CIF card [CIF]
data_Tb2Pr2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.393
_cell_length_b   4.393
_cell_length_c   7.883
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   152.158
_cell_formula_units_Z   1
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
  Tb  Tb0  1  0.500  0.500  0.231  1.0
  Tb  Tb1  1  0.500  0.500  0.769  1.0
  Pr  Pr2  1  0.000  0.000  0.000  1.0
  Pr  Pr3  1  0.000  0.000  0.500  1.0
  O  O4  1  0.500  0.000  0.240  1.0
  O  O5  1  0.500  0.000  0.760  1.0
  O  O6  1  0.500  0.500  0.500  1.0
  O  O7  1  0.000  0.500  0.240  1.0
  O  O8  1  0.000  0.500  0.760  1.0
[/CIF]
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The crystal structure described by Tb2Pr2O5 crystallizes in the tetragonal P4/mmm space group. Tb(1) is bonded to one O(2) and four equivalent O(1) atoms to form TbO5 square pyramids that share corners with five equivalent Tb(1)O5 square pyramids and faces with four equivalent Pr(2)O12 cuboctahedra. There are two inequivalent Pr sites. In the first Pr site, Pr(1) is bonded in a body-centered cubic geometry to eight equivalent O(1) atoms. In the second Pr site, Pr(2) is bonded to four equivalent O(2) and eight equivalent O(1) atoms to form PrO12 cuboctahedra that share corners with four equivalent Pr(2)O12 cuboctahedra, faces with four equivalent Pr(2)O12 cuboctahedra, and faces with eight equivalent Tb(1)O5 square pyramids. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Tb(1), two equivalent Pr(1), and two equivalent Pr(2) atoms to form a mixture of distorted edge, face, and corner-sharing OTb2Pr4 octahedra. The corner-sharing octahedral tilt angles range from 0-65°. In the second O site, O(2) is bonded in a linear geometry to two equivalent Tb(1) and four equivalent Pr(2) atoms. is represented by the CIF card [CIF]
data_Tb2Pr2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.393
_cell_length_b   4.393
_cell_length_c   7.883
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   152.158
_cell_formula_units_Z   1
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
  Tb  Tb0  1  0.500  0.500  0.231  1.0
  Tb  Tb1  1  0.500  0.500  0.769  1.0
  Pr  Pr2  1  0.000  0.000  0.000  1.0
  Pr  Pr3  1  0.000  0.000  0.500  1.0
  O  O4  1  0.500  0.000  0.240  1.0
  O  O5  1  0.500  0.000  0.760  1.0
  O  O6  1  0.500  0.500  0.500  1.0
  O  O7  1  0.000  0.500  0.240  1.0
  O  O8  1  0.000  0.500  0.760  1.0
[/CIF]
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