The crystal structure described by Ba(Ni2B)6 crystallizes in the trigonal R-3m space group. Ba(1) is bonded in a 24-coordinate geometry to six equivalent Ni(2), twelve equivalent Ni(1), and six equivalent B(1) atoms. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 4-coordinate geometry to two equivalent Ba(1) and four equivalent B(1) atoms. In the second Ni site, Ni(2) is bonded in a distorted T-shaped geometry to one Ba(1) and three equivalent B(1) atoms. B(1) is bonded in a 7-coordinate geometry to one Ba(1), three equivalent Ni(2), and four equivalent Ni(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba(Ni2B)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.084
_cell_length_b   6.084
_cell_length_c   6.084
_cell_angle_alpha   104.686
_cell_angle_beta   104.686
_cell_angle_gamma   104.686
_symmetry_Int_Tables_number   1
_cell_volume   198.245
_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
  Ba  Ba0  1  0.000  0.000  0.000  1.0
  Ni  Ni1  1  0.133  0.500  0.867  1.0
  Ni  Ni2  1  0.188  0.467  0.467  1.0
  Ni  Ni3  1  0.500  0.867  0.133  1.0
  Ni  Ni4  1  0.467  0.188  0.467  1.0
  Ni  Ni5  1  0.533  0.812  0.533  1.0
  Ni  Ni6  1  0.812  0.533  0.533  1.0
  Ni  Ni7  1  0.533  0.533  0.812  1.0
  Ni  Ni8  1  0.500  0.133  0.867  1.0
  Ni  Ni9  1  0.867  0.500  0.133  1.0
  Ni  Ni10  1  0.133  0.867  0.500  1.0
  Ni  Ni11  1  0.467  0.467  0.188  1.0
  Ni  Ni12  1  0.867  0.133  0.500  1.0
  B  B13  1  0.770  0.770  0.355  1.0
  B  B14  1  0.230  0.645  0.230  1.0
  B  B15  1  0.230  0.230  0.645  1.0
  B  B16  1  0.645  0.230  0.230  1.0
  B  B17  1  0.355  0.770  0.770  1.0
  B  B18  1  0.770  0.355  0.770  1.0
[/CIF]
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The crystal structure described by Ba(Ni2B)6 crystallizes in the trigonal R-3m space group. Ba(1) is bonded in a 24-coordinate geometry to six equivalent Ni(2), twelve equivalent Ni(1), and six equivalent B(1) atoms. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 4-coordinate geometry to two equivalent Ba(1) and four equivalent B(1) atoms. In the second Ni site, Ni(2) is bonded in a distorted T-shaped geometry to one Ba(1) and three equivalent B(1) atoms. B(1) is bonded in a 7-coordinate geometry to one Ba(1), three equivalent Ni(2), and four equivalent Ni(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba(Ni2B)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.084
_cell_length_b   6.084
_cell_length_c   6.084
_cell_angle_alpha   104.686
_cell_angle_beta   104.686
_cell_angle_gamma   104.686
_symmetry_Int_Tables_number   1
_cell_volume   198.245
_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
  Ba  Ba0  1  0.000  0.000  0.000  1.0
  Ni  Ni1  1  0.133  0.500  0.867  1.0
  Ni  Ni2  1  0.188  0.467  0.467  1.0
  Ni  Ni3  1  0.500  0.867  0.133  1.0
  Ni  Ni4  1  0.467  0.188  0.467  1.0
  Ni  Ni5  1  0.533  0.812  0.533  1.0
  Ni  Ni6  1  0.812  0.533  0.533  1.0
  Ni  Ni7  1  0.533  0.533  0.812  1.0
  Ni  Ni8  1  0.500  0.133  0.867  1.0
  Ni  Ni9  1  0.867  0.500  0.133  1.0
  Ni  Ni10  1  0.133  0.867  0.500  1.0
  Ni  Ni11  1  0.467  0.467  0.188  1.0
  Ni  Ni12  1  0.867  0.133  0.500  1.0
  B  B13  1  0.770  0.770  0.355  1.0
  B  B14  1  0.230  0.645  0.230  1.0
  B  B15  1  0.230  0.230  0.645  1.0
  B  B16  1  0.645  0.230  0.230  1.0
  B  B17  1  0.355  0.770  0.770  1.0
  B  B18  1  0.770  0.355  0.770  1.0
[/CIF]
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