The material described by Pr3NbO4Cl6 crystallizes in the hexagonal P6_3/m space group. Pr(1) is bonded in a 2-coordinate geometry to two equivalent O(1), three equivalent Cl(2), and four equivalent Cl(1) atoms. Nb(1) is bonded to two equivalent O(2) and three equivalent O(1) atoms to form corner-sharing NbO5 trigonal bipyramids. There are two inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to two equivalent Pr(1) and one Nb(1) atom. In the second O site, O(2) is bonded in a linear geometry to two equivalent Nb(1) atoms. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded to four equivalent Pr(1) atoms to form a mixture of distorted edge and corner-sharing ClPr4 tetrahedra. In the second Cl site, Cl(2) is bonded in a trigonal non-coplanar geometry to three equivalent Pr(1) atoms. is represented by the CIF card [CIF]
data_Pr3Nb(Cl3O2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.946
_cell_length_b   12.946
_cell_length_c   3.996
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   580.020
_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  0.395  0.114  0.250  1.0
  Pr  Pr1  1  0.719  0.605  0.250  1.0
  Pr  Pr2  1  0.605  0.886  0.750  1.0
  Pr  Pr3  1  0.281  0.395  0.750  1.0
  Pr  Pr4  1  0.114  0.719  0.750  1.0
  Pr  Pr5  1  0.886  0.281  0.250  1.0
  Nb  Nb6  1  0.667  0.333  0.750  1.0
  Nb  Nb7  1  0.333  0.667  0.250  1.0
  Cl  Cl8  1  0.628  0.070  0.250  1.0
  Cl  Cl9  1  0.752  0.856  0.250  1.0
  Cl  Cl10  1  0.144  0.896  0.250  1.0
  Cl  Cl11  1  0.372  0.930  0.750  1.0
  Cl  Cl12  1  0.930  0.558  0.250  1.0
  Cl  Cl13  1  0.248  0.144  0.750  1.0
  Cl  Cl14  1  0.070  0.442  0.750  1.0
  Cl  Cl15  1  0.104  0.248  0.250  1.0
  Cl  Cl16  1  0.856  0.104  0.750  1.0
  Cl  Cl17  1  0.896  0.752  0.750  1.0
  Cl  Cl18  1  0.558  0.628  0.750  1.0
  Cl  Cl19  1  0.442  0.372  0.250  1.0
  O  O20  1  0.800  0.307  0.750  1.0
  O  O21  1  0.667  0.333  0.250  1.0
  O  O22  1  0.200  0.693  0.250  1.0
  O  O23  1  0.507  0.200  0.750  1.0
  O  O24  1  0.307  0.507  0.250  1.0
  O  O25  1  0.493  0.800  0.250  1.0
  O  O26  1  0.693  0.493  0.750  1.0
  O  O27  1  0.333  0.667  0.750  1.0
[/CIF]
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The material described by Pr3NbO4Cl6 crystallizes in the hexagonal P6_3/m space group. Pr(1) is bonded in a 2-coordinate geometry to two equivalent O(1), three equivalent Cl(2), and four equivalent Cl(1) atoms. Nb(1) is bonded to two equivalent O(2) and three equivalent O(1) atoms to form corner-sharing NbO5 trigonal bipyramids. There are two inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to two equivalent Pr(1) and one Nb(1) atom. In the second O site, O(2) is bonded in a linear geometry to two equivalent Nb(1) atoms. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded to four equivalent Pr(1) atoms to form a mixture of distorted edge and corner-sharing ClPr4 tetrahedra. In the second Cl site, Cl(2) is bonded in a trigonal non-coplanar geometry to three equivalent Pr(1) atoms. is represented by the CIF card [CIF]
data_Pr3Nb(Cl3O2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.946
_cell_length_b   12.946
_cell_length_c   3.996
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   580.020
_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  0.395  0.114  0.250  1.0
  Pr  Pr1  1  0.719  0.605  0.250  1.0
  Pr  Pr2  1  0.605  0.886  0.750  1.0
  Pr  Pr3  1  0.281  0.395  0.750  1.0
  Pr  Pr4  1  0.114  0.719  0.750  1.0
  Pr  Pr5  1  0.886  0.281  0.250  1.0
  Nb  Nb6  1  0.667  0.333  0.750  1.0
  Nb  Nb7  1  0.333  0.667  0.250  1.0
  Cl  Cl8  1  0.628  0.070  0.250  1.0
  Cl  Cl9  1  0.752  0.856  0.250  1.0
  Cl  Cl10  1  0.144  0.896  0.250  1.0
  Cl  Cl11  1  0.372  0.930  0.750  1.0
  Cl  Cl12  1  0.930  0.558  0.250  1.0
  Cl  Cl13  1  0.248  0.144  0.750  1.0
  Cl  Cl14  1  0.070  0.442  0.750  1.0
  Cl  Cl15  1  0.104  0.248  0.250  1.0
  Cl  Cl16  1  0.856  0.104  0.750  1.0
  Cl  Cl17  1  0.896  0.752  0.750  1.0
  Cl  Cl18  1  0.558  0.628  0.750  1.0
  Cl  Cl19  1  0.442  0.372  0.250  1.0
  O  O20  1  0.800  0.307  0.750  1.0
  O  O21  1  0.667  0.333  0.250  1.0
  O  O22  1  0.200  0.693  0.250  1.0
  O  O23  1  0.507  0.200  0.750  1.0
  O  O24  1  0.307  0.507  0.250  1.0
  O  O25  1  0.493  0.800  0.250  1.0
  O  O26  1  0.693  0.493  0.750  1.0
  O  O27  1  0.333  0.667  0.750  1.0
[/CIF]
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