The material described by Pr3Ni13B2 crystallizes in the hexagonal P6/mmm space group. There are two inequivalent Pr sites. In the first Pr site, Pr(1) is bonded in a 18-coordinate geometry to twelve equivalent Ni(3) and six equivalent B(1) atoms. In the second Pr site, Pr(2) is bonded in a 18-coordinate geometry to six equivalent Ni(1), six equivalent Ni(2), and six equivalent Ni(3) atoms. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to four equivalent Pr(2), four equivalent Ni(1), and four equivalent Ni(2) atoms to form a mixture of corner, edge, and face-sharing NiPr4Ni8 cuboctahedra. In the second Ni site, Ni(2) is bonded in a 9-coordinate geometry to three equivalent Pr(2), three equivalent Ni(1), and three equivalent Ni(3) atoms. In the third Ni site, Ni(3) is bonded in a distorted L-shaped geometry to two equivalent Pr(1), two equivalent Pr(2), two equivalent Ni(2), and two equivalent B(1) atoms. B(1) is bonded in a 6-coordinate geometry to three equivalent Pr(1) and six equivalent Ni(3) atoms. is represented by the CIF file [CIF]
data_Pr3Ni13B2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.048
_cell_length_b   5.046
_cell_length_c   10.960
_cell_angle_alpha   90.000
_cell_angle_beta   90.001
_cell_angle_gamma   120.012
_symmetry_Int_Tables_number   1
_cell_volume   241.759
_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  1.000  0.000  1.000  1.0
  Pr  Pr1  1  1.000  0.000  0.330  1.0
  Pr  Pr2  1  0.000  0.000  0.670  1.0
  Ni  Ni3  1  0.500  0.000  0.500  1.0
  Ni  Ni4  1  0.500  0.500  0.500  1.0
  Ni  Ni5  1  0.000  0.500  0.500  1.0
  Ni  Ni6  1  0.333  0.667  0.319  1.0
  Ni  Ni7  1  0.667  0.333  0.319  1.0
  Ni  Ni8  1  0.667  0.333  0.681  1.0
  Ni  Ni9  1  0.333  0.667  0.681  1.0
  Ni  Ni10  1  0.500  0.000  0.133  1.0
  Ni  Ni11  1  0.500  0.500  0.133  1.0
  Ni  Ni12  1  1.000  0.500  0.133  1.0
  Ni  Ni13  1  0.500  0.000  0.867  1.0
  Ni  Ni14  1  0.500  0.500  0.867  1.0
  Ni  Ni15  1  1.000  0.500  0.867  1.0
  B  B16  1  0.333  0.667  0.000  1.0
  B  B17  1  0.667  0.333  0.000  1.0
[/CIF]
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The material described by Pr3Ni13B2 crystallizes in the hexagonal P6/mmm space group. There are two inequivalent Pr sites. In the first Pr site, Pr(1) is bonded in a 18-coordinate geometry to twelve equivalent Ni(3) and six equivalent B(1) atoms. In the second Pr site, Pr(2) is bonded in a 18-coordinate geometry to six equivalent Ni(1), six equivalent Ni(2), and six equivalent Ni(3) atoms. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to four equivalent Pr(2), four equivalent Ni(1), and four equivalent Ni(2) atoms to form a mixture of corner, edge, and face-sharing NiPr4Ni8 cuboctahedra. In the second Ni site, Ni(2) is bonded in a 9-coordinate geometry to three equivalent Pr(2), three equivalent Ni(1), and three equivalent Ni(3) atoms. In the third Ni site, Ni(3) is bonded in a distorted L-shaped geometry to two equivalent Pr(1), two equivalent Pr(2), two equivalent Ni(2), and two equivalent B(1) atoms. B(1) is bonded in a 6-coordinate geometry to three equivalent Pr(1) and six equivalent Ni(3) atoms. is represented by the CIF file [CIF]
data_Pr3Ni13B2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.048
_cell_length_b   5.046
_cell_length_c   10.960
_cell_angle_alpha   90.000
_cell_angle_beta   90.001
_cell_angle_gamma   120.012
_symmetry_Int_Tables_number   1
_cell_volume   241.759
_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  1.000  0.000  1.000  1.0
  Pr  Pr1  1  1.000  0.000  0.330  1.0
  Pr  Pr2  1  0.000  0.000  0.670  1.0
  Ni  Ni3  1  0.500  0.000  0.500  1.0
  Ni  Ni4  1  0.500  0.500  0.500  1.0
  Ni  Ni5  1  0.000  0.500  0.500  1.0
  Ni  Ni6  1  0.333  0.667  0.319  1.0
  Ni  Ni7  1  0.667  0.333  0.319  1.0
  Ni  Ni8  1  0.667  0.333  0.681  1.0
  Ni  Ni9  1  0.333  0.667  0.681  1.0
  Ni  Ni10  1  0.500  0.000  0.133  1.0
  Ni  Ni11  1  0.500  0.500  0.133  1.0
  Ni  Ni12  1  1.000  0.500  0.133  1.0
  Ni  Ni13  1  0.500  0.000  0.867  1.0
  Ni  Ni14  1  0.500  0.500  0.867  1.0
  Ni  Ni15  1  1.000  0.500  0.867  1.0
  B  B16  1  0.333  0.667  0.000  1.0
  B  B17  1  0.667  0.333  0.000  1.0
[/CIF]
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