The material structure described by CaMg6Hf crystallizes in the orthorhombic Amm2 space group. Ca(1) is bonded to two equivalent Mg(2), two equivalent Mg(4), four equivalent Mg(1), and four equivalent Mg(3) atoms to form CaMg12 cuboctahedra that share corners with four equivalent Mg(2)Ca2Hf2Mg8 cuboctahedra, corners with six equivalent Ca(1)Mg12 cuboctahedra, edges with two equivalent Mg(2)Ca2Hf2Mg8 cuboctahedra, edges with four equivalent Mg(4)Ca2Hf2Mg8 cuboctahedra, faces with two equivalent Ca(1)Mg12 cuboctahedra, faces with two equivalent Mg(2)Ca2Hf2Mg8 cuboctahedra, faces with two equivalent Mg(4)Ca2Hf2Mg8 cuboctahedra, and faces with six equivalent Hf(1)Mg12 cuboctahedra. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 12-coordinate geometry to two equivalent Ca(1), two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), and two equivalent Hf(1) atoms. In the second Mg site, Mg(2) is bonded to two equivalent Ca(1), four equivalent Mg(1), four equivalent Mg(3), and two equivalent Hf(1) atoms to form distorted MgCa2Hf2Mg8 cuboctahedra that share corners with four equivalent Ca(1)Mg12 cuboctahedra, corners with six equivalent Mg(2)Ca2Hf2Mg8 cuboctahedra, edges with two equivalent Ca(1)Mg12 cuboctahedra, edges with four equivalent Hf(1)Mg12 cuboctahedra, faces with two equivalent Ca(1)Mg12 cuboctahedra, faces with two equivalent Mg(2)Ca2Hf2Mg8 cuboctahedra, faces with two equivalent Hf(1)Mg12 cuboctahedra, and faces with six equivalent Mg(4)Ca2Hf2Mg8 cuboctahedra. In the third Mg site, Mg(3) is bonded in a 11-coordinate geometry to two equivalent Ca(1), one Mg(3), two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(4), and two equivalent Hf(1) atoms. In the fourth Mg site, Mg(4) is bonded to two equivalent Ca(1), four equivalent Mg(1), four equivalent Mg(3), and two equivalent Hf(1) atoms to form distorted MgCa2Hf2Mg8 cuboctahedra that share corners with four equivalent Hf(1)Mg12 cuboctahedra, corners with six equivalent Mg(4)Ca2Hf2Mg8 cuboctahedra, edges with two equivalent Hf(1)Mg12 cuboctahedra, edges with four equivalent Ca(1)Mg12 cuboctahedra, faces with two equivalent Ca(1)Mg12 cuboctahedra, faces with two equivalent Mg(4)Ca2Hf2Mg8 cuboctahedra, faces with two equivalent Hf(1)Mg12 cuboctahedra, and faces with six equivalent Mg(2)Ca2Hf2Mg8 cuboctahedra. Hf(1) is bonded to two equivalent Mg(2), two equivalent Mg(4), four equivalent Mg(1), and four equivalent Mg(3) atoms to form distorted HfMg12 cuboctahedra that share corners with four equivalent Mg(4)Ca2Hf2Mg8 cuboctahedra, corners with six equivalent Hf(1)Mg12 cuboctahedra, edges with two equivalent Mg(4)Ca2Hf2Mg8 cuboctahedra, edges with four equivalent Mg(2)Ca2Hf2Mg8 cuboctahedra, faces with two equivalent Mg(2)Ca2Hf2Mg8 cuboctahedra, faces with two equivalent Mg(4)Ca2Hf2Mg8 cuboctahedra, faces with two equivalent Hf(1)Mg12 cuboctahedra, and faces with six equivalent Ca(1)Mg12 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaHfMg6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.132
_cell_length_b   6.432
_cell_length_c   6.432
_cell_angle_alpha   116.600
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   189.830
_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
  Ca  Ca0  1  0.000  0.104  0.896  1.0
  Hf  Hf1  1  0.500  0.400  0.600  1.0
  Mg  Mg2  1  0.000  0.602  0.909  1.0
  Mg  Mg3  1  0.000  0.091  0.398  1.0
  Mg  Mg4  1  0.000  0.580  0.420  1.0
  Mg  Mg5  1  0.500  0.887  0.573  1.0
  Mg  Mg6  1  0.500  0.427  0.113  1.0
  Mg  Mg7  1  0.500  0.909  0.091  1.0
[/CIF]
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The material structure described by CaMg6Hf crystallizes in the orthorhombic Amm2 space group. Ca(1) is bonded to two equivalent Mg(2), two equivalent Mg(4), four equivalent Mg(1), and four equivalent Mg(3) atoms to form CaMg12 cuboctahedra that share corners with four equivalent Mg(2)Ca2Hf2Mg8 cuboctahedra, corners with six equivalent Ca(1)Mg12 cuboctahedra, edges with two equivalent Mg(2)Ca2Hf2Mg8 cuboctahedra, edges with four equivalent Mg(4)Ca2Hf2Mg8 cuboctahedra, faces with two equivalent Ca(1)Mg12 cuboctahedra, faces with two equivalent Mg(2)Ca2Hf2Mg8 cuboctahedra, faces with two equivalent Mg(4)Ca2Hf2Mg8 cuboctahedra, and faces with six equivalent Hf(1)Mg12 cuboctahedra. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 12-coordinate geometry to two equivalent Ca(1), two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), and two equivalent Hf(1) atoms. In the second Mg site, Mg(2) is bonded to two equivalent Ca(1), four equivalent Mg(1), four equivalent Mg(3), and two equivalent Hf(1) atoms to form distorted MgCa2Hf2Mg8 cuboctahedra that share corners with four equivalent Ca(1)Mg12 cuboctahedra, corners with six equivalent Mg(2)Ca2Hf2Mg8 cuboctahedra, edges with two equivalent Ca(1)Mg12 cuboctahedra, edges with four equivalent Hf(1)Mg12 cuboctahedra, faces with two equivalent Ca(1)Mg12 cuboctahedra, faces with two equivalent Mg(2)Ca2Hf2Mg8 cuboctahedra, faces with two equivalent Hf(1)Mg12 cuboctahedra, and faces with six equivalent Mg(4)Ca2Hf2Mg8 cuboctahedra. In the third Mg site, Mg(3) is bonded in a 11-coordinate geometry to two equivalent Ca(1), one Mg(3), two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(4), and two equivalent Hf(1) atoms. In the fourth Mg site, Mg(4) is bonded to two equivalent Ca(1), four equivalent Mg(1), four equivalent Mg(3), and two equivalent Hf(1) atoms to form distorted MgCa2Hf2Mg8 cuboctahedra that share corners with four equivalent Hf(1)Mg12 cuboctahedra, corners with six equivalent Mg(4)Ca2Hf2Mg8 cuboctahedra, edges with two equivalent Hf(1)Mg12 cuboctahedra, edges with four equivalent Ca(1)Mg12 cuboctahedra, faces with two equivalent Ca(1)Mg12 cuboctahedra, faces with two equivalent Mg(4)Ca2Hf2Mg8 cuboctahedra, faces with two equivalent Hf(1)Mg12 cuboctahedra, and faces with six equivalent Mg(2)Ca2Hf2Mg8 cuboctahedra. Hf(1) is bonded to two equivalent Mg(2), two equivalent Mg(4), four equivalent Mg(1), and four equivalent Mg(3) atoms to form distorted HfMg12 cuboctahedra that share corners with four equivalent Mg(4)Ca2Hf2Mg8 cuboctahedra, corners with six equivalent Hf(1)Mg12 cuboctahedra, edges with two equivalent Mg(4)Ca2Hf2Mg8 cuboctahedra, edges with four equivalent Mg(2)Ca2Hf2Mg8 cuboctahedra, faces with two equivalent Mg(2)Ca2Hf2Mg8 cuboctahedra, faces with two equivalent Mg(4)Ca2Hf2Mg8 cuboctahedra, faces with two equivalent Hf(1)Mg12 cuboctahedra, and faces with six equivalent Ca(1)Mg12 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaHfMg6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.132
_cell_length_b   6.432
_cell_length_c   6.432
_cell_angle_alpha   116.600
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   189.830
_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
  Ca  Ca0  1  0.000  0.104  0.896  1.0
  Hf  Hf1  1  0.500  0.400  0.600  1.0
  Mg  Mg2  1  0.000  0.602  0.909  1.0
  Mg  Mg3  1  0.000  0.091  0.398  1.0
  Mg  Mg4  1  0.000  0.580  0.420  1.0
  Mg  Mg5  1  0.500  0.887  0.573  1.0
  Mg  Mg6  1  0.500  0.427  0.113  1.0
  Mg  Mg7  1  0.500  0.909  0.091  1.0
[/CIF]
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