The material structure described by BaMg6Bi crystallizes in the orthorhombic Amm2 space group. Ba(1) is bonded to two equivalent Mg(3), four equivalent Mg(1), four equivalent Mg(2), and two equivalent Bi(1) atoms to form BaMg10Bi2 cuboctahedra that share corners with four equivalent Bi(1)Ba2Mg10 cuboctahedra, corners with six equivalent Ba(1)Mg10Bi2 cuboctahedra, corners with eight equivalent Mg(1)Ba2Mg8Bi2 cuboctahedra, edges with two equivalent Bi(1)Ba2Mg10 cuboctahedra, edges with four equivalent Mg(1)Ba2Mg8Bi2 cuboctahedra, faces with two equivalent Ba(1)Mg10Bi2 cuboctahedra, faces with two equivalent Bi(1)Ba2Mg10 cuboctahedra, and faces with four equivalent Mg(1)Ba2Mg8Bi2 cuboctahedra. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Ba(1), two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), and two equivalent Bi(1) atoms to form distorted MgBa2Mg8Bi2 cuboctahedra that share corners with four equivalent Ba(1)Mg10Bi2 cuboctahedra, corners with four equivalent Bi(1)Ba2Mg10 cuboctahedra, corners with ten equivalent Mg(1)Ba2Mg8Bi2 cuboctahedra, edges with two equivalent Ba(1)Mg10Bi2 cuboctahedra, edges with two equivalent Mg(1)Ba2Mg8Bi2 cuboctahedra, edges with two equivalent Bi(1)Ba2Mg10 cuboctahedra, faces with two equivalent Ba(1)Mg10Bi2 cuboctahedra, faces with two equivalent Bi(1)Ba2Mg10 cuboctahedra, and faces with four equivalent Mg(1)Ba2Mg8Bi2 cuboctahedra. In the second Mg site, Mg(2) is bonded in a 4-coordinate geometry to two equivalent Ba(1), one Mg(3), two equivalent Mg(1), and two equivalent Bi(1) atoms. In the third Mg site, Mg(3) is bonded in a 10-coordinate geometry to two equivalent Ba(1), two equivalent Mg(2), two equivalent Mg(4), and four equivalent Mg(1) atoms. In the fourth Mg site, Mg(4) is bonded in a distorted water-like geometry to two equivalent Mg(3), four equivalent Mg(1), and two equivalent Bi(1) atoms. Bi(1) is bonded to two equivalent Ba(1), two equivalent Mg(4), four equivalent Mg(1), and four equivalent Mg(2) atoms to form BiBa2Mg10 cuboctahedra that share corners with four equivalent Ba(1)Mg10Bi2 cuboctahedra, corners with six equivalent Bi(1)Ba2Mg10 cuboctahedra, corners with eight equivalent Mg(1)Ba2Mg8Bi2 cuboctahedra, edges with two equivalent Ba(1)Mg10Bi2 cuboctahedra, edges with four equivalent Mg(1)Ba2Mg8Bi2 cuboctahedra, faces with two equivalent Ba(1)Mg10Bi2 cuboctahedra, faces with two equivalent Bi(1)Ba2Mg10 cuboctahedra, and faces with four equivalent Mg(1)Ba2Mg8Bi2 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaMg6Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.463
_cell_length_b   6.767
_cell_length_c   7.008
_cell_angle_alpha   118.871
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   226.840
_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  0.500  0.169  0.338  1.0
  Bi  Bi1  1  0.500  0.663  0.327  1.0
  Mg  Mg2  1  0.500  0.664  0.835  1.0
  Mg  Mg3  1  0.500  0.171  0.835  1.0
  Mg  Mg4  1  1.000  0.812  0.149  1.0
  Mg  Mg5  1  0.000  0.337  0.149  1.0
  Mg  Mg6  1  0.000  0.346  0.692  1.0
  Mg  Mg7  1  0.000  0.838  0.675  1.0
[/CIF]
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The material structure described by BaMg6Bi crystallizes in the orthorhombic Amm2 space group. Ba(1) is bonded to two equivalent Mg(3), four equivalent Mg(1), four equivalent Mg(2), and two equivalent Bi(1) atoms to form BaMg10Bi2 cuboctahedra that share corners with four equivalent Bi(1)Ba2Mg10 cuboctahedra, corners with six equivalent Ba(1)Mg10Bi2 cuboctahedra, corners with eight equivalent Mg(1)Ba2Mg8Bi2 cuboctahedra, edges with two equivalent Bi(1)Ba2Mg10 cuboctahedra, edges with four equivalent Mg(1)Ba2Mg8Bi2 cuboctahedra, faces with two equivalent Ba(1)Mg10Bi2 cuboctahedra, faces with two equivalent Bi(1)Ba2Mg10 cuboctahedra, and faces with four equivalent Mg(1)Ba2Mg8Bi2 cuboctahedra. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Ba(1), two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), and two equivalent Bi(1) atoms to form distorted MgBa2Mg8Bi2 cuboctahedra that share corners with four equivalent Ba(1)Mg10Bi2 cuboctahedra, corners with four equivalent Bi(1)Ba2Mg10 cuboctahedra, corners with ten equivalent Mg(1)Ba2Mg8Bi2 cuboctahedra, edges with two equivalent Ba(1)Mg10Bi2 cuboctahedra, edges with two equivalent Mg(1)Ba2Mg8Bi2 cuboctahedra, edges with two equivalent Bi(1)Ba2Mg10 cuboctahedra, faces with two equivalent Ba(1)Mg10Bi2 cuboctahedra, faces with two equivalent Bi(1)Ba2Mg10 cuboctahedra, and faces with four equivalent Mg(1)Ba2Mg8Bi2 cuboctahedra. In the second Mg site, Mg(2) is bonded in a 4-coordinate geometry to two equivalent Ba(1), one Mg(3), two equivalent Mg(1), and two equivalent Bi(1) atoms. In the third Mg site, Mg(3) is bonded in a 10-coordinate geometry to two equivalent Ba(1), two equivalent Mg(2), two equivalent Mg(4), and four equivalent Mg(1) atoms. In the fourth Mg site, Mg(4) is bonded in a distorted water-like geometry to two equivalent Mg(3), four equivalent Mg(1), and two equivalent Bi(1) atoms. Bi(1) is bonded to two equivalent Ba(1), two equivalent Mg(4), four equivalent Mg(1), and four equivalent Mg(2) atoms to form BiBa2Mg10 cuboctahedra that share corners with four equivalent Ba(1)Mg10Bi2 cuboctahedra, corners with six equivalent Bi(1)Ba2Mg10 cuboctahedra, corners with eight equivalent Mg(1)Ba2Mg8Bi2 cuboctahedra, edges with two equivalent Ba(1)Mg10Bi2 cuboctahedra, edges with four equivalent Mg(1)Ba2Mg8Bi2 cuboctahedra, faces with two equivalent Ba(1)Mg10Bi2 cuboctahedra, faces with two equivalent Bi(1)Ba2Mg10 cuboctahedra, and faces with four equivalent Mg(1)Ba2Mg8Bi2 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaMg6Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.463
_cell_length_b   6.767
_cell_length_c   7.008
_cell_angle_alpha   118.871
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   226.840
_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  0.500  0.169  0.338  1.0
  Bi  Bi1  1  0.500  0.663  0.327  1.0
  Mg  Mg2  1  0.500  0.664  0.835  1.0
  Mg  Mg3  1  0.500  0.171  0.835  1.0
  Mg  Mg4  1  1.000  0.812  0.149  1.0
  Mg  Mg5  1  0.000  0.337  0.149  1.0
  Mg  Mg6  1  0.000  0.346  0.692  1.0
  Mg  Mg7  1  0.000  0.838  0.675  1.0
[/CIF]
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