The compound described by Mg6HfFe crystallizes in the orthorhombic Amm2 space group. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a distorted single-bond geometry to two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), and two equivalent Fe(1) atoms. In the second Mg site, Mg(2) is bonded to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(3), and two equivalent Fe(1) atoms to form distorted MgMg10Fe2 cuboctahedra that share corners with six equivalent Mg(2)Mg10Fe2 cuboctahedra, edges with four equivalent Mg(4)Hf2Mg10 cuboctahedra, edges with eight equivalent Mg(3)Hf2Mg8Fe2 cuboctahedra, faces with two equivalent Mg(4)Hf2Mg10 cuboctahedra, faces with two equivalent Mg(2)Mg10Fe2 cuboctahedra, and faces with four equivalent Mg(3)Hf2Mg8Fe2 cuboctahedra. In the third Mg site, Mg(3) is bonded to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), two equivalent Hf(1), and two equivalent Fe(1) atoms to form distorted MgHf2Mg8Fe2 cuboctahedra that share corners with four equivalent Mg(4)Hf2Mg10 cuboctahedra, corners with ten equivalent Mg(3)Hf2Mg8Fe2 cuboctahedra, edges with two equivalent Mg(4)Hf2Mg10 cuboctahedra, edges with two equivalent Mg(3)Hf2Mg8Fe2 cuboctahedra, edges with four equivalent Mg(2)Mg10Fe2 cuboctahedra, faces with two equivalent Mg(4)Hf2Mg10 cuboctahedra, faces with two equivalent Mg(2)Mg10Fe2 cuboctahedra, and faces with four equivalent Mg(3)Hf2Mg8Fe2 cuboctahedra. In the fourth Mg site, Mg(4) is bonded to two equivalent Mg(2), four equivalent Mg(1), four equivalent Mg(3), and two equivalent Hf(1) atoms to form MgHf2Mg10 cuboctahedra that share corners with six equivalent Mg(4)Hf2Mg10 cuboctahedra, corners with eight equivalent Mg(3)Hf2Mg8Fe2 cuboctahedra, edges with four equivalent Mg(3)Hf2Mg8Fe2 cuboctahedra, edges with four equivalent Mg(2)Mg10Fe2 cuboctahedra, faces with two equivalent Mg(4)Hf2Mg10 cuboctahedra, faces with two equivalent Mg(2)Mg10Fe2 cuboctahedra, and faces with four equivalent Mg(3)Hf2Mg8Fe2 cuboctahedra. Hf(1) is bonded in a distorted bent 120 degrees geometry to two equivalent Mg(4), four equivalent Mg(3), and two equivalent Fe(1) atoms. Fe(1) is bonded in a 12-coordinate geometry to two equivalent Mg(2), four equivalent Mg(1), four equivalent Mg(3), and two equivalent Hf(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_HfMg6Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.767
_cell_length_b   6.069
_cell_length_c   6.316
_cell_angle_alpha   118.715
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   160.249
_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
  Fe  Fe0  1  0.000  0.802  0.604  1.0
  Hf  Hf1  1  0.500  0.694  0.387  1.0
  Mg  Mg2  1  1.000  0.824  0.160  1.0
  Mg  Mg3  1  1.000  0.336  0.160  1.0
  Mg  Mg4  1  0.000  0.327  0.654  1.0
  Mg  Mg5  1  0.500  0.684  0.851  1.0
  Mg  Mg6  1  0.500  0.167  0.851  1.0
  Mg  Mg7  1  0.500  0.167  0.334  1.0
[/CIF]
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The compound described by Mg6HfFe crystallizes in the orthorhombic Amm2 space group. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a distorted single-bond geometry to two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), and two equivalent Fe(1) atoms. In the second Mg site, Mg(2) is bonded to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(3), and two equivalent Fe(1) atoms to form distorted MgMg10Fe2 cuboctahedra that share corners with six equivalent Mg(2)Mg10Fe2 cuboctahedra, edges with four equivalent Mg(4)Hf2Mg10 cuboctahedra, edges with eight equivalent Mg(3)Hf2Mg8Fe2 cuboctahedra, faces with two equivalent Mg(4)Hf2Mg10 cuboctahedra, faces with two equivalent Mg(2)Mg10Fe2 cuboctahedra, and faces with four equivalent Mg(3)Hf2Mg8Fe2 cuboctahedra. In the third Mg site, Mg(3) is bonded to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), two equivalent Hf(1), and two equivalent Fe(1) atoms to form distorted MgHf2Mg8Fe2 cuboctahedra that share corners with four equivalent Mg(4)Hf2Mg10 cuboctahedra, corners with ten equivalent Mg(3)Hf2Mg8Fe2 cuboctahedra, edges with two equivalent Mg(4)Hf2Mg10 cuboctahedra, edges with two equivalent Mg(3)Hf2Mg8Fe2 cuboctahedra, edges with four equivalent Mg(2)Mg10Fe2 cuboctahedra, faces with two equivalent Mg(4)Hf2Mg10 cuboctahedra, faces with two equivalent Mg(2)Mg10Fe2 cuboctahedra, and faces with four equivalent Mg(3)Hf2Mg8Fe2 cuboctahedra. In the fourth Mg site, Mg(4) is bonded to two equivalent Mg(2), four equivalent Mg(1), four equivalent Mg(3), and two equivalent Hf(1) atoms to form MgHf2Mg10 cuboctahedra that share corners with six equivalent Mg(4)Hf2Mg10 cuboctahedra, corners with eight equivalent Mg(3)Hf2Mg8Fe2 cuboctahedra, edges with four equivalent Mg(3)Hf2Mg8Fe2 cuboctahedra, edges with four equivalent Mg(2)Mg10Fe2 cuboctahedra, faces with two equivalent Mg(4)Hf2Mg10 cuboctahedra, faces with two equivalent Mg(2)Mg10Fe2 cuboctahedra, and faces with four equivalent Mg(3)Hf2Mg8Fe2 cuboctahedra. Hf(1) is bonded in a distorted bent 120 degrees geometry to two equivalent Mg(4), four equivalent Mg(3), and two equivalent Fe(1) atoms. Fe(1) is bonded in a 12-coordinate geometry to two equivalent Mg(2), four equivalent Mg(1), four equivalent Mg(3), and two equivalent Hf(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_HfMg6Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.767
_cell_length_b   6.069
_cell_length_c   6.316
_cell_angle_alpha   118.715
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   160.249
_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
  Fe  Fe0  1  0.000  0.802  0.604  1.0
  Hf  Hf1  1  0.500  0.694  0.387  1.0
  Mg  Mg2  1  1.000  0.824  0.160  1.0
  Mg  Mg3  1  1.000  0.336  0.160  1.0
  Mg  Mg4  1  0.000  0.327  0.654  1.0
  Mg  Mg5  1  0.500  0.684  0.851  1.0
  Mg  Mg6  1  0.500  0.167  0.851  1.0
  Mg  Mg7  1  0.500  0.167  0.334  1.0
[/CIF]
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