The material described by Mg6NiB crystallizes in the orthorhombic Amm2 space group. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 3-coordinate geometry to two equivalent Ni(1) and one B(1) atom. In the second Mg site, Mg(2) is bonded in a 4-coordinate geometry to two equivalent Ni(1) and two equivalent B(1) atoms. In the third Mg site, Mg(3) is bonded in a distorted water-like geometry to two equivalent Ni(1) atoms. In the fourth Mg site, Mg(4) is bonded in a distorted bent 120 degrees geometry to two equivalent B(1) atoms. Ni(1) is bonded in a 10-coordinate geometry to two equivalent Mg(3), four equivalent Mg(1), and four equivalent Mg(2) atoms. B(1) is bonded in a 8-coordinate geometry to two equivalent Mg(1), two equivalent Mg(4), and four equivalent Mg(2) atoms. is represented by the CIF file [CIF]
data_Mg6NiB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.440
_cell_length_b   5.908
_cell_length_c   5.908
_cell_angle_alpha   114.495
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   141.035
_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
  B  B0  1  0.500  0.685  0.315  1.0
  Mg  Mg1  1  0.500  0.152  0.345  1.0
  Mg  Mg2  1  0.500  0.655  0.848  1.0
  Mg  Mg3  1  0.000  0.349  0.160  1.0
  Mg  Mg4  1  0.000  0.840  0.651  1.0
  Mg  Mg5  1  0.000  0.325  0.675  1.0
  Mg  Mg6  1  0.000  0.829  0.171  1.0
  Ni  Ni7  1  0.500  0.164  0.836  1.0
[/CIF]
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The material described by Mg6NiB crystallizes in the orthorhombic Amm2 space group. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 3-coordinate geometry to two equivalent Ni(1) and one B(1) atom. In the second Mg site, Mg(2) is bonded in a 4-coordinate geometry to two equivalent Ni(1) and two equivalent B(1) atoms. In the third Mg site, Mg(3) is bonded in a distorted water-like geometry to two equivalent Ni(1) atoms. In the fourth Mg site, Mg(4) is bonded in a distorted bent 120 degrees geometry to two equivalent B(1) atoms. Ni(1) is bonded in a 10-coordinate geometry to two equivalent Mg(3), four equivalent Mg(1), and four equivalent Mg(2) atoms. B(1) is bonded in a 8-coordinate geometry to two equivalent Mg(1), two equivalent Mg(4), and four equivalent Mg(2) atoms. is represented by the CIF file [CIF]
data_Mg6NiB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.440
_cell_length_b   5.908
_cell_length_c   5.908
_cell_angle_alpha   114.495
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   141.035
_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
  B  B0  1  0.500  0.685  0.315  1.0
  Mg  Mg1  1  0.500  0.152  0.345  1.0
  Mg  Mg2  1  0.500  0.655  0.848  1.0
  Mg  Mg3  1  0.000  0.349  0.160  1.0
  Mg  Mg4  1  0.000  0.840  0.651  1.0
  Mg  Mg5  1  0.000  0.325  0.675  1.0
  Mg  Mg6  1  0.000  0.829  0.171  1.0
  Ni  Ni7  1  0.500  0.164  0.836  1.0
[/CIF]
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