The material structure described by PrNb4O12 crystallizes in the orthorhombic Amm2 space group. Pr(1) is bonded in a 12-coordinate geometry to two equivalent O(3), two equivalent O(4), four equivalent O(1), and four equivalent O(5) atoms. Nb(1) is bonded to one O(1), one O(2), one O(3), one O(4), and two equivalent O(5) atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles range from 6-28°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to two equivalent Pr(1) and two equivalent Nb(1) atoms. In the second O site, O(2) is bonded in a linear geometry to two equivalent Nb(1) atoms. In the third O site, O(3) is bonded in a linear geometry to one Pr(1) and two equivalent Nb(1) atoms. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Pr(1) and two equivalent Nb(1) atoms. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Pr(1) and two equivalent Nb(1) atoms. is represented by the CIF file [CIF]
data_PrNb4O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.596
_cell_length_b   5.596
_cell_length_c   7.977
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.496
_symmetry_Int_Tables_number   1
_cell_volume   249.785
_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
  Pr  Pr0  1  0.258  0.742  0.000  1.0
  Nb  Nb1  1  0.249  0.247  0.741  1.0
  Nb  Nb2  1  0.753  0.751  0.741  1.0
  Nb  Nb3  1  0.753  0.751  0.259  1.0
  Nb  Nb4  1  0.249  0.247  0.259  1.0
  O  O5  1  0.279  0.293  0.000  1.0
  O  O6  1  0.707  0.721  0.000  1.0
  O  O7  1  0.212  0.215  0.500  1.0
  O  O8  1  0.785  0.788  0.500  1.0
  O  O9  1  0.493  0.507  0.731  1.0
  O  O10  1  0.493  0.507  0.269  1.0
  O  O11  1  0.012  0.988  0.800  1.0
  O  O12  1  0.012  0.988  0.200  1.0
  O  O13  1  0.489  0.991  0.771  1.0
  O  O14  1  0.009  0.511  0.229  1.0
  O  O15  1  0.489  0.991  0.229  1.0
  O  O16  1  0.009  0.511  0.771  1.0
[/CIF]
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The material structure described by PrNb4O12 crystallizes in the orthorhombic Amm2 space group. Pr(1) is bonded in a 12-coordinate geometry to two equivalent O(3), two equivalent O(4), four equivalent O(1), and four equivalent O(5) atoms. Nb(1) is bonded to one O(1), one O(2), one O(3), one O(4), and two equivalent O(5) atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles range from 6-28°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to two equivalent Pr(1) and two equivalent Nb(1) atoms. In the second O site, O(2) is bonded in a linear geometry to two equivalent Nb(1) atoms. In the third O site, O(3) is bonded in a linear geometry to one Pr(1) and two equivalent Nb(1) atoms. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Pr(1) and two equivalent Nb(1) atoms. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Pr(1) and two equivalent Nb(1) atoms. is represented by the CIF file [CIF]
data_PrNb4O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.596
_cell_length_b   5.596
_cell_length_c   7.977
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.496
_symmetry_Int_Tables_number   1
_cell_volume   249.785
_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
  Pr  Pr0  1  0.258  0.742  0.000  1.0
  Nb  Nb1  1  0.249  0.247  0.741  1.0
  Nb  Nb2  1  0.753  0.751  0.741  1.0
  Nb  Nb3  1  0.753  0.751  0.259  1.0
  Nb  Nb4  1  0.249  0.247  0.259  1.0
  O  O5  1  0.279  0.293  0.000  1.0
  O  O6  1  0.707  0.721  0.000  1.0
  O  O7  1  0.212  0.215  0.500  1.0
  O  O8  1  0.785  0.788  0.500  1.0
  O  O9  1  0.493  0.507  0.731  1.0
  O  O10  1  0.493  0.507  0.269  1.0
  O  O11  1  0.012  0.988  0.800  1.0
  O  O12  1  0.012  0.988  0.200  1.0
  O  O13  1  0.489  0.991  0.771  1.0
  O  O14  1  0.009  0.511  0.229  1.0
  O  O15  1  0.489  0.991  0.229  1.0
  O  O16  1  0.009  0.511  0.771  1.0
[/CIF]
.