The material described by Mg6MoB crystallizes in the orthorhombic Amm2 space group. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a distorted single-bond geometry to two equivalent Mg(4) and one Mo(1) atom. In the second Mg site, Mg(2) is bonded in a 2-coordinate geometry to two equivalent Mg(4) and two equivalent Mo(1) atoms. In the third Mg site, Mg(3) is bonded in a distorted single-bond geometry to two equivalent Mg(4), two equivalent Mo(1), and one B(1) atom. In the fourth Mg site, Mg(4) is bonded in a 12-coordinate geometry to two equivalent Mg(2), four equivalent Mg(1), four equivalent Mg(3), and two equivalent B(1) atoms. Mo(1) is bonded in a 10-coordinate geometry to two equivalent Mg(1), two equivalent Mg(2), four equivalent Mg(3), and two equivalent B(1) atoms. B(1) is bonded in a 4-coordinate geometry to two equivalent Mg(3), two equivalent Mg(4), and two equivalent Mo(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mg6BMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.533
_cell_length_b   5.942
_cell_length_c   6.402
_cell_angle_alpha   117.650
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   152.734
_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  0.738  0.477  1.0
  Mg  Mg1  1  1.000  0.818  0.150  1.0
  Mg  Mg2  1  1.000  0.333  0.150  1.0
  Mg  Mg3  1  1.000  0.328  0.656  1.0
  Mg  Mg4  1  0.500  0.673  0.818  1.0
  Mg  Mg5  1  0.500  0.145  0.818  1.0
  Mg  Mg6  1  0.500  0.175  0.350  1.0
  Mo  Mo7  1  1.000  0.790  0.581  1.0
[/CIF]
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The material described by Mg6MoB crystallizes in the orthorhombic Amm2 space group. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a distorted single-bond geometry to two equivalent Mg(4) and one Mo(1) atom. In the second Mg site, Mg(2) is bonded in a 2-coordinate geometry to two equivalent Mg(4) and two equivalent Mo(1) atoms. In the third Mg site, Mg(3) is bonded in a distorted single-bond geometry to two equivalent Mg(4), two equivalent Mo(1), and one B(1) atom. In the fourth Mg site, Mg(4) is bonded in a 12-coordinate geometry to two equivalent Mg(2), four equivalent Mg(1), four equivalent Mg(3), and two equivalent B(1) atoms. Mo(1) is bonded in a 10-coordinate geometry to two equivalent Mg(1), two equivalent Mg(2), four equivalent Mg(3), and two equivalent B(1) atoms. B(1) is bonded in a 4-coordinate geometry to two equivalent Mg(3), two equivalent Mg(4), and two equivalent Mo(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mg6BMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.533
_cell_length_b   5.942
_cell_length_c   6.402
_cell_angle_alpha   117.650
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   152.734
_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  0.738  0.477  1.0
  Mg  Mg1  1  1.000  0.818  0.150  1.0
  Mg  Mg2  1  1.000  0.333  0.150  1.0
  Mg  Mg3  1  1.000  0.328  0.656  1.0
  Mg  Mg4  1  0.500  0.673  0.818  1.0
  Mg  Mg5  1  0.500  0.145  0.818  1.0
  Mg  Mg6  1  0.500  0.175  0.350  1.0
  Mo  Mo7  1  1.000  0.790  0.581  1.0
[/CIF]
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