The material described by BaMg14Cd crystallizes in the hexagonal P-6m2 space group. Ba(1) is bonded to six Mg(1,1) and six equivalent Mg(3) atoms to form BaMg12 cuboctahedra that share corners with six equivalent Ba(1)Mg12 cuboctahedra; corners with twelve equivalent Mg(2)Mg10Cd2 cuboctahedra; edges with six Mg(1,1)Ba2Mg10 cuboctahedra; faces with two equivalent Cd(1)Mg12 cuboctahedra; faces with six Mg(1,1)Ba2Mg10 cuboctahedra; and faces with six equivalent Mg(4)Mg12 cuboctahedra. There are five inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Ba(1); two equivalent Mg(4); four Mg(1,1); and four equivalent Mg(3) atoms to form distorted MgBa2Mg10 cuboctahedra that share corners with four equivalent Cd(1)Mg12 cuboctahedra; corners with six equivalent Mg(1)Ba2Mg10 cuboctahedra; corners with eight equivalent Mg(2)Mg10Cd2 cuboctahedra; edges with two equivalent Ba(1)Mg12 cuboctahedra; edges with four Mg(1,1)Ba2Mg10 cuboctahedra; edges with four equivalent Mg(4)Mg12 cuboctahedra; faces with two equivalent Ba(1)Mg12 cuboctahedra; faces with two equivalent Mg(2)Mg10Cd2 cuboctahedra; faces with two equivalent Mg(4)Mg12 cuboctahedra; and faces with four Mg(1,1)Ba2Mg10 cuboctahedra. In the second Mg site, Mg(2) is bonded to two equivalent Mg(4), four equivalent Mg(2), four equivalent Mg(3), and two equivalent Cd(1) atoms to form distorted MgMg10Cd2 cuboctahedra that share corners with four equivalent Ba(1)Mg12 cuboctahedra; corners with six equivalent Mg(2)Mg10Cd2 cuboctahedra; corners with eight Mg(1,1)Ba2Mg10 cuboctahedra; edges with two equivalent Cd(1)Mg12 cuboctahedra; edges with four equivalent Mg(2)Mg10Cd2 cuboctahedra; edges with four equivalent Mg(4)Mg12 cuboctahedra; faces with two equivalent Mg(1)Ba2Mg10 cuboctahedra; faces with two equivalent Mg(4)Mg12 cuboctahedra; faces with two equivalent Cd(1)Mg12 cuboctahedra; and faces with four equivalent Mg(2)Mg10Cd2 cuboctahedra. In the third Mg site, Mg(1) is bonded to two equivalent Ba(1), two equivalent Mg(4), four equivalent Mg(1), and four equivalent Mg(3) atoms to form distorted MgBa2Mg10 cuboctahedra that share corners with four equivalent Cd(1)Mg12 cuboctahedra, corners with six equivalent Mg(1)Ba2Mg10 cuboctahedra, corners with eight equivalent Mg(2)Mg10Cd2 cuboctahedra, edges with two equivalent Ba(1)Mg12 cuboctahedra, edges with four equivalent Mg(1)Ba2Mg10 cuboctahedra, edges with four equivalent Mg(4)Mg12 cuboctahedra, faces with two equivalent Ba(1)Mg12 cuboctahedra, faces with two equivalent Mg(2)Mg10Cd2 cuboctahedra, faces with two equivalent Mg(4)Mg12 cuboctahedra, and faces with four equivalent Mg(1)Ba2Mg10 cuboctahedra. In the fourth Mg site, Mg(3) is bonded in a 12-coordinate geometry to one Ba(1); two Mg(1,1); two equivalent Mg(2); two equivalent Mg(4); four equivalent Mg(3); and one Cd(1) atom. In the fifth Mg site, Mg(4) is bonded to three Mg(1,1); three equivalent Mg(2); and six equivalent Mg(3) atoms to form MgMg12 cuboctahedra that share corners with six equivalent Mg(4)Mg12 cuboctahedra; edges with six Mg(1,1)Ba2Mg10 cuboctahedra; edges with six equivalent Mg(2)Mg10Cd2 cuboctahedra; faces with two equivalent Mg(4)Mg12 cuboctahedra; faces with three equivalent Ba(1)Mg12 cuboctahedra; faces with three Mg(1,1)Ba2Mg10 cuboctahedra; faces with three equivalent Mg(2)Mg10Cd2 cuboctahedra; and faces with three equivalent Cd(1)Mg12 cuboctahedra. Cd(1) is bonded to six equivalent Mg(2) and six equivalent Mg(3) atoms to form CdMg12 cuboctahedra that share corners with six equivalent Cd(1)Mg12 cuboctahedra; corners with twelve Mg(1,1)Ba2Mg10 cuboctahedra; edges with six equivalent Mg(2)Mg10Cd2 cuboctahedra; faces with two equivalent Ba(1)Mg12 cuboctahedra; faces with six equivalent Mg(2)Mg10Cd2 cuboctahedra; and faces with six equivalent Mg(4)Mg12 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaMg14Cd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.642
_cell_length_b   6.642
_cell_length_c   10.545
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   402.942
_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  0.167  0.333  0.125  1.0
  Mg  Mg1  1  0.179  0.840  0.125  1.0
  Mg  Mg2  1  0.163  0.832  0.625  1.0
  Mg  Mg3  1  0.660  0.321  0.125  1.0
  Mg  Mg4  1  0.668  0.337  0.625  1.0
  Mg  Mg5  1  0.660  0.840  0.125  1.0
  Mg  Mg6  1  0.668  0.832  0.625  1.0
  Mg  Mg7  1  0.339  0.161  0.390  1.0
  Mg  Mg8  1  0.339  0.161  0.860  1.0
  Mg  Mg9  1  0.339  0.678  0.390  1.0
  Mg  Mg10  1  0.339  0.678  0.860  1.0
  Mg  Mg11  1  0.822  0.161  0.390  1.0
  Mg  Mg12  1  0.822  0.161  0.860  1.0
  Mg  Mg13  1  0.833  0.667  0.371  1.0
  Mg  Mg14  1  0.833  0.667  0.879  1.0
  Cd  Cd15  1  0.167  0.333  0.625  1.0
[/CIF]
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The material described by BaMg14Cd crystallizes in the hexagonal P-6m2 space group. Ba(1) is bonded to six Mg(1,1) and six equivalent Mg(3) atoms to form BaMg12 cuboctahedra that share corners with six equivalent Ba(1)Mg12 cuboctahedra; corners with twelve equivalent Mg(2)Mg10Cd2 cuboctahedra; edges with six Mg(1,1)Ba2Mg10 cuboctahedra; faces with two equivalent Cd(1)Mg12 cuboctahedra; faces with six Mg(1,1)Ba2Mg10 cuboctahedra; and faces with six equivalent Mg(4)Mg12 cuboctahedra. There are five inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Ba(1); two equivalent Mg(4); four Mg(1,1); and four equivalent Mg(3) atoms to form distorted MgBa2Mg10 cuboctahedra that share corners with four equivalent Cd(1)Mg12 cuboctahedra; corners with six equivalent Mg(1)Ba2Mg10 cuboctahedra; corners with eight equivalent Mg(2)Mg10Cd2 cuboctahedra; edges with two equivalent Ba(1)Mg12 cuboctahedra; edges with four Mg(1,1)Ba2Mg10 cuboctahedra; edges with four equivalent Mg(4)Mg12 cuboctahedra; faces with two equivalent Ba(1)Mg12 cuboctahedra; faces with two equivalent Mg(2)Mg10Cd2 cuboctahedra; faces with two equivalent Mg(4)Mg12 cuboctahedra; and faces with four Mg(1,1)Ba2Mg10 cuboctahedra. In the second Mg site, Mg(2) is bonded to two equivalent Mg(4), four equivalent Mg(2), four equivalent Mg(3), and two equivalent Cd(1) atoms to form distorted MgMg10Cd2 cuboctahedra that share corners with four equivalent Ba(1)Mg12 cuboctahedra; corners with six equivalent Mg(2)Mg10Cd2 cuboctahedra; corners with eight Mg(1,1)Ba2Mg10 cuboctahedra; edges with two equivalent Cd(1)Mg12 cuboctahedra; edges with four equivalent Mg(2)Mg10Cd2 cuboctahedra; edges with four equivalent Mg(4)Mg12 cuboctahedra; faces with two equivalent Mg(1)Ba2Mg10 cuboctahedra; faces with two equivalent Mg(4)Mg12 cuboctahedra; faces with two equivalent Cd(1)Mg12 cuboctahedra; and faces with four equivalent Mg(2)Mg10Cd2 cuboctahedra. In the third Mg site, Mg(1) is bonded to two equivalent Ba(1), two equivalent Mg(4), four equivalent Mg(1), and four equivalent Mg(3) atoms to form distorted MgBa2Mg10 cuboctahedra that share corners with four equivalent Cd(1)Mg12 cuboctahedra, corners with six equivalent Mg(1)Ba2Mg10 cuboctahedra, corners with eight equivalent Mg(2)Mg10Cd2 cuboctahedra, edges with two equivalent Ba(1)Mg12 cuboctahedra, edges with four equivalent Mg(1)Ba2Mg10 cuboctahedra, edges with four equivalent Mg(4)Mg12 cuboctahedra, faces with two equivalent Ba(1)Mg12 cuboctahedra, faces with two equivalent Mg(2)Mg10Cd2 cuboctahedra, faces with two equivalent Mg(4)Mg12 cuboctahedra, and faces with four equivalent Mg(1)Ba2Mg10 cuboctahedra. In the fourth Mg site, Mg(3) is bonded in a 12-coordinate geometry to one Ba(1); two Mg(1,1); two equivalent Mg(2); two equivalent Mg(4); four equivalent Mg(3); and one Cd(1) atom. In the fifth Mg site, Mg(4) is bonded to three Mg(1,1); three equivalent Mg(2); and six equivalent Mg(3) atoms to form MgMg12 cuboctahedra that share corners with six equivalent Mg(4)Mg12 cuboctahedra; edges with six Mg(1,1)Ba2Mg10 cuboctahedra; edges with six equivalent Mg(2)Mg10Cd2 cuboctahedra; faces with two equivalent Mg(4)Mg12 cuboctahedra; faces with three equivalent Ba(1)Mg12 cuboctahedra; faces with three Mg(1,1)Ba2Mg10 cuboctahedra; faces with three equivalent Mg(2)Mg10Cd2 cuboctahedra; and faces with three equivalent Cd(1)Mg12 cuboctahedra. Cd(1) is bonded to six equivalent Mg(2) and six equivalent Mg(3) atoms to form CdMg12 cuboctahedra that share corners with six equivalent Cd(1)Mg12 cuboctahedra; corners with twelve Mg(1,1)Ba2Mg10 cuboctahedra; edges with six equivalent Mg(2)Mg10Cd2 cuboctahedra; faces with two equivalent Ba(1)Mg12 cuboctahedra; faces with six equivalent Mg(2)Mg10Cd2 cuboctahedra; and faces with six equivalent Mg(4)Mg12 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaMg14Cd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.642
_cell_length_b   6.642
_cell_length_c   10.545
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   402.942
_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  0.167  0.333  0.125  1.0
  Mg  Mg1  1  0.179  0.840  0.125  1.0
  Mg  Mg2  1  0.163  0.832  0.625  1.0
  Mg  Mg3  1  0.660  0.321  0.125  1.0
  Mg  Mg4  1  0.668  0.337  0.625  1.0
  Mg  Mg5  1  0.660  0.840  0.125  1.0
  Mg  Mg6  1  0.668  0.832  0.625  1.0
  Mg  Mg7  1  0.339  0.161  0.390  1.0
  Mg  Mg8  1  0.339  0.161  0.860  1.0
  Mg  Mg9  1  0.339  0.678  0.390  1.0
  Mg  Mg10  1  0.339  0.678  0.860  1.0
  Mg  Mg11  1  0.822  0.161  0.390  1.0
  Mg  Mg12  1  0.822  0.161  0.860  1.0
  Mg  Mg13  1  0.833  0.667  0.371  1.0
  Mg  Mg14  1  0.833  0.667  0.879  1.0
  Cd  Cd15  1  0.167  0.333  0.625  1.0
[/CIF]
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