The crystal structure described by BaMg6Nb crystallizes in the tetragonal P4/mmm space group. Ba(1) is bonded to four equivalent Mg(1) and eight equivalent Mg(2) atoms to form BaMg12 cuboctahedra that share corners with four equivalent Ba(1)Mg12 cuboctahedra, corners with eight equivalent Nb(1)Mg12 cuboctahedra, edges with eight equivalent Mg(1)Ba2Mg8Nb2 cuboctahedra, faces with two equivalent Ba(1)Mg12 cuboctahedra, faces with four equivalent Mg(1)Ba2Mg8Nb2 cuboctahedra, and faces with four equivalent Nb(1)Mg12 cuboctahedra. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Ba(1), eight equivalent Mg(2), and two equivalent Nb(1) atoms to form MgBa2Mg8Nb2 cuboctahedra that share corners with twelve equivalent Mg(1)Ba2Mg8Nb2 cuboctahedra, edges with four equivalent Ba(1)Mg12 cuboctahedra, edges with four equivalent Nb(1)Mg12 cuboctahedra, faces with two equivalent Ba(1)Mg12 cuboctahedra, faces with two equivalent Nb(1)Mg12 cuboctahedra, and faces with six equivalent Mg(1)Ba2Mg8Nb2 cuboctahedra. In the second Mg site, Mg(2) is bonded in a 10-coordinate geometry to two equivalent Ba(1), two equivalent Mg(2), four equivalent Mg(1), and two equivalent Nb(1) atoms. Nb(1) is bonded to four equivalent Mg(1) and eight equivalent Mg(2) atoms to form NbMg12 cuboctahedra that share corners with four equivalent Nb(1)Mg12 cuboctahedra, corners with eight equivalent Ba(1)Mg12 cuboctahedra, edges with eight equivalent Mg(1)Ba2Mg8Nb2 cuboctahedra, faces with two equivalent Nb(1)Mg12 cuboctahedra, faces with four equivalent Ba(1)Mg12 cuboctahedra, and faces with four equivalent Mg(1)Ba2Mg8Nb2 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaMg6Nb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.760
_cell_length_b   6.760
_cell_length_c   4.504
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   205.831
_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  0.500  0.500  1.0
  Mg  Mg1  1  0.500  0.000  0.500  1.0
  Mg  Mg2  1  0.000  0.500  0.500  1.0
  Mg  Mg3  1  0.215  0.785  0.000  1.0
  Mg  Mg4  1  0.785  0.215  0.000  1.0
  Mg  Mg5  1  0.215  0.215  0.000  1.0
  Mg  Mg6  1  0.785  0.785  0.000  1.0
  Nb  Nb7  1  0.000  0.000  0.500  1.0
[/CIF]
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The crystal structure described by BaMg6Nb crystallizes in the tetragonal P4/mmm space group. Ba(1) is bonded to four equivalent Mg(1) and eight equivalent Mg(2) atoms to form BaMg12 cuboctahedra that share corners with four equivalent Ba(1)Mg12 cuboctahedra, corners with eight equivalent Nb(1)Mg12 cuboctahedra, edges with eight equivalent Mg(1)Ba2Mg8Nb2 cuboctahedra, faces with two equivalent Ba(1)Mg12 cuboctahedra, faces with four equivalent Mg(1)Ba2Mg8Nb2 cuboctahedra, and faces with four equivalent Nb(1)Mg12 cuboctahedra. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Ba(1), eight equivalent Mg(2), and two equivalent Nb(1) atoms to form MgBa2Mg8Nb2 cuboctahedra that share corners with twelve equivalent Mg(1)Ba2Mg8Nb2 cuboctahedra, edges with four equivalent Ba(1)Mg12 cuboctahedra, edges with four equivalent Nb(1)Mg12 cuboctahedra, faces with two equivalent Ba(1)Mg12 cuboctahedra, faces with two equivalent Nb(1)Mg12 cuboctahedra, and faces with six equivalent Mg(1)Ba2Mg8Nb2 cuboctahedra. In the second Mg site, Mg(2) is bonded in a 10-coordinate geometry to two equivalent Ba(1), two equivalent Mg(2), four equivalent Mg(1), and two equivalent Nb(1) atoms. Nb(1) is bonded to four equivalent Mg(1) and eight equivalent Mg(2) atoms to form NbMg12 cuboctahedra that share corners with four equivalent Nb(1)Mg12 cuboctahedra, corners with eight equivalent Ba(1)Mg12 cuboctahedra, edges with eight equivalent Mg(1)Ba2Mg8Nb2 cuboctahedra, faces with two equivalent Nb(1)Mg12 cuboctahedra, faces with four equivalent Ba(1)Mg12 cuboctahedra, and faces with four equivalent Mg(1)Ba2Mg8Nb2 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaMg6Nb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.760
_cell_length_b   6.760
_cell_length_c   4.504
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   205.831
_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  0.500  0.500  1.0
  Mg  Mg1  1  0.500  0.000  0.500  1.0
  Mg  Mg2  1  0.000  0.500  0.500  1.0
  Mg  Mg3  1  0.215  0.785  0.000  1.0
  Mg  Mg4  1  0.785  0.215  0.000  1.0
  Mg  Mg5  1  0.215  0.215  0.000  1.0
  Mg  Mg6  1  0.785  0.785  0.000  1.0
  Nb  Nb7  1  0.000  0.000  0.500  1.0
[/CIF]
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