The material described by BaMg6B crystallizes in the orthorhombic Amm2 space group. Ba(1) is bonded in a 16-coordinate geometry to two equivalent Ba(1), two equivalent Mg(1), two equivalent Mg(2), four equivalent Mg(3), four equivalent Mg(4), and two equivalent B(1) atoms. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a distorted water-like geometry to one Ba(1), two equivalent Mg(4), and two equivalent B(1) atoms. In the second Mg site, Mg(2) is bonded in a 8-coordinate geometry to two equivalent Ba(1), two equivalent Mg(4), and four equivalent Mg(3) atoms. In the third Mg site, Mg(3) is bonded in a distorted single-bond geometry to two equivalent Ba(1), two equivalent Mg(2), and one B(1) atom. In the fourth Mg site, Mg(4) is bonded in a 10-coordinate geometry to four equivalent Ba(1), two equivalent Mg(2), and four equivalent Mg(1) atoms. B(1) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Mg(3), and four equivalent Mg(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaMg6B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.716
_cell_length_b   8.716
_cell_length_c   3.961
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   137.631
_symmetry_Int_Tables_number   1
_cell_volume   202.763
_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  0.224  0.776  0.000  1.0
  Mg  Mg1  1  0.188  0.362  0.000  1.0
  Mg  Mg2  1  0.638  0.812  0.000  1.0
  Mg  Mg3  1  0.648  0.352  0.000  1.0
  Mg  Mg4  1  0.291  0.205  0.500  1.0
  Mg  Mg5  1  0.795  0.709  0.500  1.0
  Mg  Mg6  1  0.807  0.193  0.500  1.0
  B  B7  1  0.409  0.591  0.500  1.0
[/CIF]
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The material described by BaMg6B crystallizes in the orthorhombic Amm2 space group. Ba(1) is bonded in a 16-coordinate geometry to two equivalent Ba(1), two equivalent Mg(1), two equivalent Mg(2), four equivalent Mg(3), four equivalent Mg(4), and two equivalent B(1) atoms. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a distorted water-like geometry to one Ba(1), two equivalent Mg(4), and two equivalent B(1) atoms. In the second Mg site, Mg(2) is bonded in a 8-coordinate geometry to two equivalent Ba(1), two equivalent Mg(4), and four equivalent Mg(3) atoms. In the third Mg site, Mg(3) is bonded in a distorted single-bond geometry to two equivalent Ba(1), two equivalent Mg(2), and one B(1) atom. In the fourth Mg site, Mg(4) is bonded in a 10-coordinate geometry to four equivalent Ba(1), two equivalent Mg(2), and four equivalent Mg(1) atoms. B(1) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Mg(3), and four equivalent Mg(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaMg6B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.716
_cell_length_b   8.716
_cell_length_c   3.961
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   137.631
_symmetry_Int_Tables_number   1
_cell_volume   202.763
_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  0.224  0.776  0.000  1.0
  Mg  Mg1  1  0.188  0.362  0.000  1.0
  Mg  Mg2  1  0.638  0.812  0.000  1.0
  Mg  Mg3  1  0.648  0.352  0.000  1.0
  Mg  Mg4  1  0.291  0.205  0.500  1.0
  Mg  Mg5  1  0.795  0.709  0.500  1.0
  Mg  Mg6  1  0.807  0.193  0.500  1.0
  B  B7  1  0.409  0.591  0.500  1.0
[/CIF]
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