The material structure described by Mg6MnB crystallizes in the orthorhombic Amm2 space group. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 1-coordinate geometry to two equivalent Mg(2), two equivalent Mg(4), and one Mn(1) atom. In the second Mg site, Mg(2) is bonded to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(3), and two equivalent Mn(1) atoms to form a mixture of distorted corner and face-sharing MgMg10Mn2 cuboctahedra. In the third Mg site, Mg(3) is bonded in a distorted single-bond geometry to two equivalent Mg(2), two equivalent Mg(4), and one B(1) atom. In the fourth Mg site, Mg(4) is bonded in a 10-coordinate geometry to two equivalent Mg(2), four equivalent Mg(1), and four equivalent Mg(3) atoms. Mn(1) is bonded in a 2-coordinate geometry to two equivalent Mg(1), two equivalent Mg(2), and two equivalent B(1) atoms. B(1) is bonded in a 4-coordinate geometry to two equivalent Mg(3) and two equivalent Mn(1) atoms. is represented by the CIF card [CIF]
data_Mg6MnB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.404
_cell_length_b   6.282
_cell_length_c   6.282
_cell_angle_alpha   119.267
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   151.607
_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  0.281  0.719  1.0
  Mg  Mg1  1  1.000  0.640  0.820  1.0
  Mg  Mg2  1  0.000  0.180  0.360  1.0
  Mg  Mg3  1  0.000  0.666  0.334  1.0
  Mg  Mg4  1  0.500  0.867  0.669  1.0
  Mg  Mg5  1  0.500  0.331  0.133  1.0
  Mg  Mg6  1  0.500  0.838  0.162  1.0
  Mn  Mn7  1  0.000  0.197  0.803  1.0
[/CIF]
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The material structure described by Mg6MnB crystallizes in the orthorhombic Amm2 space group. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 1-coordinate geometry to two equivalent Mg(2), two equivalent Mg(4), and one Mn(1) atom. In the second Mg site, Mg(2) is bonded to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(3), and two equivalent Mn(1) atoms to form a mixture of distorted corner and face-sharing MgMg10Mn2 cuboctahedra. In the third Mg site, Mg(3) is bonded in a distorted single-bond geometry to two equivalent Mg(2), two equivalent Mg(4), and one B(1) atom. In the fourth Mg site, Mg(4) is bonded in a 10-coordinate geometry to two equivalent Mg(2), four equivalent Mg(1), and four equivalent Mg(3) atoms. Mn(1) is bonded in a 2-coordinate geometry to two equivalent Mg(1), two equivalent Mg(2), and two equivalent B(1) atoms. B(1) is bonded in a 4-coordinate geometry to two equivalent Mg(3) and two equivalent Mn(1) atoms. is represented by the CIF card [CIF]
data_Mg6MnB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.404
_cell_length_b   6.282
_cell_length_c   6.282
_cell_angle_alpha   119.267
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   151.607
_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  0.281  0.719  1.0
  Mg  Mg1  1  1.000  0.640  0.820  1.0
  Mg  Mg2  1  0.000  0.180  0.360  1.0
  Mg  Mg3  1  0.000  0.666  0.334  1.0
  Mg  Mg4  1  0.500  0.867  0.669  1.0
  Mg  Mg5  1  0.500  0.331  0.133  1.0
  Mg  Mg6  1  0.500  0.838  0.162  1.0
  Mn  Mn7  1  0.000  0.197  0.803  1.0
[/CIF]
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