The material described by Mg6HfB crystallizes in the orthorhombic Amm2 space group. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a single-bond geometry to two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), and one B(1) atom. In the second Mg site, Mg(2) is bonded in a 10-coordinate geometry to two equivalent Mg(4), four equivalent Mg(1), and four equivalent Mg(3) atoms. In the third Mg site, Mg(3) is bonded in a 10-coordinate geometry to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), and two equivalent Hf(1) atoms. 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 a mixture of corner and face-sharing MgHf2Mg10 cuboctahedra. Hf(1) is bonded in a 2-coordinate geometry to two equivalent Mg(4), four equivalent Mg(3), and two equivalent B(1) atoms. B(1) is bonded in a 4-coordinate geometry to two equivalent Mg(1) and two equivalent Hf(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_HfMg6B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.697
_cell_length_b   6.298
_cell_length_c   6.335
_cell_angle_alpha   119.807
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   162.613
_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
  B  B0  1  0.000  0.780  0.559  1.0
  Hf  Hf1  1  0.500  0.690  0.380  1.0
  Mg  Mg2  1  0.000  0.836  0.182  1.0
  Mg  Mg3  1  1.000  0.347  0.182  1.0
  Mg  Mg4  1  0.000  0.332  0.663  1.0
  Mg  Mg5  1  0.500  0.678  0.846  1.0
  Mg  Mg6  1  0.500  0.168  0.846  1.0
  Mg  Mg7  1  0.500  0.170  0.340  1.0
[/CIF]
.
The material described by Mg6HfB crystallizes in the orthorhombic Amm2 space group. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a single-bond geometry to two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), and one B(1) atom. In the second Mg site, Mg(2) is bonded in a 10-coordinate geometry to two equivalent Mg(4), four equivalent Mg(1), and four equivalent Mg(3) atoms. In the third Mg site, Mg(3) is bonded in a 10-coordinate geometry to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), and two equivalent Hf(1) atoms. 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 a mixture of corner and face-sharing MgHf2Mg10 cuboctahedra. Hf(1) is bonded in a 2-coordinate geometry to two equivalent Mg(4), four equivalent Mg(3), and two equivalent B(1) atoms. B(1) is bonded in a 4-coordinate geometry to two equivalent Mg(1) and two equivalent Hf(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_HfMg6B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.697
_cell_length_b   6.298
_cell_length_c   6.335
_cell_angle_alpha   119.807
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   162.613
_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
  B  B0  1  0.000  0.780  0.559  1.0
  Hf  Hf1  1  0.500  0.690  0.380  1.0
  Mg  Mg2  1  0.000  0.836  0.182  1.0
  Mg  Mg3  1  1.000  0.347  0.182  1.0
  Mg  Mg4  1  0.000  0.332  0.663  1.0
  Mg  Mg5  1  0.500  0.678  0.846  1.0
  Mg  Mg6  1  0.500  0.168  0.846  1.0
  Mg  Mg7  1  0.500  0.170  0.340  1.0
[/CIF]
.