The material structure described by Mg3Yb is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to eight equivalent Mg(2) and four equivalent Yb(1) atoms to form MgYb4Mg8 cuboctahedra that share corners with four equivalent Mg(1)Yb4Mg8 cuboctahedra, corners with eight equivalent Yb(1)Mg12 cuboctahedra, edges with eight equivalent Mg(1)Yb4Mg8 cuboctahedra, faces with four equivalent Mg(1)Yb4Mg8 cuboctahedra, and faces with six equivalent Yb(1)Mg12 cuboctahedra. In the second Mg site, Mg(2) is bonded in a distorted body-centered cubic geometry to four equivalent Mg(1) and four equivalent Yb(1) atoms. Yb(1) is bonded to four equivalent Mg(1) and eight equivalent Mg(2) atoms to form distorted YbMg12 cuboctahedra that share corners with four equivalent Yb(1)Mg12 cuboctahedra, corners with eight equivalent Mg(1)Yb4Mg8 cuboctahedra, edges with eight equivalent Yb(1)Mg12 cuboctahedra, faces with four equivalent Yb(1)Mg12 cuboctahedra, and faces with six equivalent Mg(1)Yb4Mg8 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_YbMg3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.392
_cell_length_b   5.392
_cell_length_c   5.392
_cell_angle_alpha   123.969
_cell_angle_beta   123.969
_cell_angle_gamma   83.252
_symmetry_Int_Tables_number   1
_cell_volume   103.406
_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
  Yb  Yb0  1  0.000  0.000  0.000  1.0
  Mg  Mg1  1  0.500  0.500  0.000  1.0
  Mg  Mg2  1  0.750  0.250  0.500  1.0
  Mg  Mg3  1  0.250  0.750  0.500  1.0
[/CIF]
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The material structure described by Mg3Yb is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to eight equivalent Mg(2) and four equivalent Yb(1) atoms to form MgYb4Mg8 cuboctahedra that share corners with four equivalent Mg(1)Yb4Mg8 cuboctahedra, corners with eight equivalent Yb(1)Mg12 cuboctahedra, edges with eight equivalent Mg(1)Yb4Mg8 cuboctahedra, faces with four equivalent Mg(1)Yb4Mg8 cuboctahedra, and faces with six equivalent Yb(1)Mg12 cuboctahedra. In the second Mg site, Mg(2) is bonded in a distorted body-centered cubic geometry to four equivalent Mg(1) and four equivalent Yb(1) atoms. Yb(1) is bonded to four equivalent Mg(1) and eight equivalent Mg(2) atoms to form distorted YbMg12 cuboctahedra that share corners with four equivalent Yb(1)Mg12 cuboctahedra, corners with eight equivalent Mg(1)Yb4Mg8 cuboctahedra, edges with eight equivalent Yb(1)Mg12 cuboctahedra, faces with four equivalent Yb(1)Mg12 cuboctahedra, and faces with six equivalent Mg(1)Yb4Mg8 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_YbMg3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.392
_cell_length_b   5.392
_cell_length_c   5.392
_cell_angle_alpha   123.969
_cell_angle_beta   123.969
_cell_angle_gamma   83.252
_symmetry_Int_Tables_number   1
_cell_volume   103.406
_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
  Yb  Yb0  1  0.000  0.000  0.000  1.0
  Mg  Mg1  1  0.500  0.500  0.000  1.0
  Mg  Mg2  1  0.750  0.250  0.500  1.0
  Mg  Mg3  1  0.250  0.750  0.500  1.0
[/CIF]
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