The material structure described by La3Ni13B2 crystallizes in the orthorhombic Cmmm space group. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 18-coordinate geometry to four equivalent Ni(4), eight equivalent Ni(5), and six equivalent B(1) atoms. In the second La site, La(2) is bonded in a 18-coordinate geometry to two equivalent Ni(1), two equivalent Ni(4), four equivalent Ni(2), four equivalent Ni(5), and six equivalent Ni(3) atoms. There are five inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to four equivalent La(2), four equivalent Ni(2), and four equivalent Ni(3) atoms to form a mixture of corner, edge, and face-sharing NiLa4Ni8 cuboctahedra. In the second Ni site, Ni(2) is bonded to four equivalent La(2), two equivalent Ni(1), two equivalent Ni(2), and four equivalent Ni(3) atoms to form a mixture of corner, edge, and face-sharing NiLa4Ni8 cuboctahedra. In the third Ni site, Ni(3) is bonded in a 9-coordinate geometry to three equivalent La(2), one Ni(1), one Ni(4), two equivalent Ni(2), and two equivalent Ni(5) atoms. In the fourth Ni site, Ni(4) is bonded in a distorted L-shaped geometry to two equivalent La(1), two equivalent La(2), two equivalent Ni(3), and two equivalent B(1) atoms. In the fifth Ni site, Ni(5) is bonded in a distorted L-shaped geometry to two equivalent La(1), two equivalent La(2), two equivalent Ni(3), and two equivalent B(1) atoms. B(1) is bonded in a 6-coordinate geometry to three equivalent La(1), two equivalent Ni(4), and four equivalent Ni(5) atoms. is represented by the CIF file [CIF]
data_La3Ni13B2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.074
_cell_length_b   5.062
_cell_length_c   11.108
_cell_angle_alpha   90.032
_cell_angle_beta   89.937
_cell_angle_gamma   120.079
_symmetry_Int_Tables_number   1
_cell_volume   246.885
_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
  La  La0  1  0.000  0.000  0.000  1.0
  La  La1  1  1.000  0.000  0.329  1.0
  La  La2  1  0.000  0.000  0.671  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  1.000  0.500  0.500  1.0
  Ni  Ni6  1  0.333  0.665  0.317  1.0
  Ni  Ni7  1  0.667  0.335  0.317  1.0
  Ni  Ni8  1  0.667  0.334  0.684  1.0
  Ni  Ni9  1  0.333  0.666  0.684  1.0
  Ni  Ni10  1  0.500  0.000  0.132  1.0
  Ni  Ni11  1  0.500  0.500  0.132  1.0
  Ni  Ni12  1  0.000  0.500  0.132  1.0
  Ni  Ni13  1  0.500  0.000  0.868  1.0
  Ni  Ni14  1  0.500  0.500  0.868  1.0
  Ni  Ni15  1  1.000  0.500  0.868  1.0
  B  B16  1  0.334  0.668  0.000  1.0
  B  B17  1  0.666  0.332  0.000  1.0
[/CIF]
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The material structure described by La3Ni13B2 crystallizes in the orthorhombic Cmmm space group. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 18-coordinate geometry to four equivalent Ni(4), eight equivalent Ni(5), and six equivalent B(1) atoms. In the second La site, La(2) is bonded in a 18-coordinate geometry to two equivalent Ni(1), two equivalent Ni(4), four equivalent Ni(2), four equivalent Ni(5), and six equivalent Ni(3) atoms. There are five inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to four equivalent La(2), four equivalent Ni(2), and four equivalent Ni(3) atoms to form a mixture of corner, edge, and face-sharing NiLa4Ni8 cuboctahedra. In the second Ni site, Ni(2) is bonded to four equivalent La(2), two equivalent Ni(1), two equivalent Ni(2), and four equivalent Ni(3) atoms to form a mixture of corner, edge, and face-sharing NiLa4Ni8 cuboctahedra. In the third Ni site, Ni(3) is bonded in a 9-coordinate geometry to three equivalent La(2), one Ni(1), one Ni(4), two equivalent Ni(2), and two equivalent Ni(5) atoms. In the fourth Ni site, Ni(4) is bonded in a distorted L-shaped geometry to two equivalent La(1), two equivalent La(2), two equivalent Ni(3), and two equivalent B(1) atoms. In the fifth Ni site, Ni(5) is bonded in a distorted L-shaped geometry to two equivalent La(1), two equivalent La(2), two equivalent Ni(3), and two equivalent B(1) atoms. B(1) is bonded in a 6-coordinate geometry to three equivalent La(1), two equivalent Ni(4), and four equivalent Ni(5) atoms. is represented by the CIF file [CIF]
data_La3Ni13B2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.074
_cell_length_b   5.062
_cell_length_c   11.108
_cell_angle_alpha   90.032
_cell_angle_beta   89.937
_cell_angle_gamma   120.079
_symmetry_Int_Tables_number   1
_cell_volume   246.885
_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
  La  La0  1  0.000  0.000  0.000  1.0
  La  La1  1  1.000  0.000  0.329  1.0
  La  La2  1  0.000  0.000  0.671  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  1.000  0.500  0.500  1.0
  Ni  Ni6  1  0.333  0.665  0.317  1.0
  Ni  Ni7  1  0.667  0.335  0.317  1.0
  Ni  Ni8  1  0.667  0.334  0.684  1.0
  Ni  Ni9  1  0.333  0.666  0.684  1.0
  Ni  Ni10  1  0.500  0.000  0.132  1.0
  Ni  Ni11  1  0.500  0.500  0.132  1.0
  Ni  Ni12  1  0.000  0.500  0.132  1.0
  Ni  Ni13  1  0.500  0.000  0.868  1.0
  Ni  Ni14  1  0.500  0.500  0.868  1.0
  Ni  Ni15  1  1.000  0.500  0.868  1.0
  B  B16  1  0.334  0.668  0.000  1.0
  B  B17  1  0.666  0.332  0.000  1.0
[/CIF]
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