The material structure described by Sm3Ni13B2 crystallizes in the hexagonal P6/mmm space group. There are two inequivalent Sm sites. In the first Sm site, Sm(1) is bonded in a 18-coordinate geometry to twelve equivalent Ni(3) and six equivalent B(1) atoms. In the second Sm site, Sm(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 Sm(2), four equivalent Ni(1), and four equivalent Ni(2) atoms to form a mixture of edge, corner, and face-sharing NiSm4Ni8 cuboctahedra. In the second Ni site, Ni(2) is bonded in a 9-coordinate geometry to three equivalent Sm(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 Sm(1), two equivalent Sm(2), two equivalent Ni(2), and two equivalent B(1) atoms. B(1) is bonded in a 6-coordinate geometry to three equivalent Sm(1) and six equivalent Ni(3) atoms. is represented by the CIF file [CIF]
data_Sm3Ni13B2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.006
_cell_length_b   5.006
_cell_length_c   10.968
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   237.994
_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
  Sm  Sm0  1  0.000  0.000  0.000  1.0
  Sm  Sm1  1  0.000  0.000  0.669  1.0
  Sm  Sm2  1  0.000  0.000  0.331  1.0
  Ni  Ni3  1  0.500  0.500  0.500  1.0
  Ni  Ni4  1  0.500  0.000  0.500  1.0
  Ni  Ni5  1  0.000  0.500  0.500  1.0
  Ni  Ni6  1  0.667  0.333  0.681  1.0
  Ni  Ni7  1  0.333  0.667  0.681  1.0
  Ni  Ni8  1  0.333  0.667  0.319  1.0
  Ni  Ni9  1  0.667  0.333  0.319  1.0
  Ni  Ni10  1  0.500  0.500  0.866  1.0
  Ni  Ni11  1  0.500  0.000  0.866  1.0
  Ni  Ni12  1  0.000  0.500  0.866  1.0
  Ni  Ni13  1  0.500  0.500  0.134  1.0
  Ni  Ni14  1  0.500  0.000  0.134  1.0
  Ni  Ni15  1  0.000  0.500  0.134  1.0
  B  B16  1  0.667  0.333  0.000  1.0
  B  B17  1  0.333  0.667  0.000  1.0
[/CIF]
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The material structure described by Sm3Ni13B2 crystallizes in the hexagonal P6/mmm space group. There are two inequivalent Sm sites. In the first Sm site, Sm(1) is bonded in a 18-coordinate geometry to twelve equivalent Ni(3) and six equivalent B(1) atoms. In the second Sm site, Sm(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 Sm(2), four equivalent Ni(1), and four equivalent Ni(2) atoms to form a mixture of edge, corner, and face-sharing NiSm4Ni8 cuboctahedra. In the second Ni site, Ni(2) is bonded in a 9-coordinate geometry to three equivalent Sm(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 Sm(1), two equivalent Sm(2), two equivalent Ni(2), and two equivalent B(1) atoms. B(1) is bonded in a 6-coordinate geometry to three equivalent Sm(1) and six equivalent Ni(3) atoms. is represented by the CIF file [CIF]
data_Sm3Ni13B2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.006
_cell_length_b   5.006
_cell_length_c   10.968
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   237.994
_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
  Sm  Sm0  1  0.000  0.000  0.000  1.0
  Sm  Sm1  1  0.000  0.000  0.669  1.0
  Sm  Sm2  1  0.000  0.000  0.331  1.0
  Ni  Ni3  1  0.500  0.500  0.500  1.0
  Ni  Ni4  1  0.500  0.000  0.500  1.0
  Ni  Ni5  1  0.000  0.500  0.500  1.0
  Ni  Ni6  1  0.667  0.333  0.681  1.0
  Ni  Ni7  1  0.333  0.667  0.681  1.0
  Ni  Ni8  1  0.333  0.667  0.319  1.0
  Ni  Ni9  1  0.667  0.333  0.319  1.0
  Ni  Ni10  1  0.500  0.500  0.866  1.0
  Ni  Ni11  1  0.500  0.000  0.866  1.0
  Ni  Ni12  1  0.000  0.500  0.866  1.0
  Ni  Ni13  1  0.500  0.500  0.134  1.0
  Ni  Ni14  1  0.500  0.000  0.134  1.0
  Ni  Ni15  1  0.000  0.500  0.134  1.0
  B  B16  1  0.667  0.333  0.000  1.0
  B  B17  1  0.333  0.667  0.000  1.0
[/CIF]
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