The material described by LaFe5H12 crystallizes in the hexagonal P6/mmm space group. La(1) is bonded to twelve equivalent H(1) atoms to form LaH12 cuboctahedra that share edges with six equivalent Fe(2)H6 pentagonal pyramids. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a body-centered cubic geometry to eight equivalent H(1) atoms. In the second Fe site, Fe(2) is bonded to six equivalent H(1) atoms to form distorted FeH6 pentagonal pyramids that share edges with three equivalent La(1)H12 cuboctahedra. H(1) is bonded to one La(1), one Fe(2), and two equivalent Fe(1) atoms to form a mixture of distorted corner and edge-sharing HLaFe3 tetrahedra. is represented by the CIF card [CIF]
data_LaFe5H12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.757
_cell_length_b   5.757
_cell_length_c   4.273
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   122.641
_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
  La  La0  1  0.000  0.000  0.000  1.0
  Fe  Fe1  1  0.500  0.000  0.500  1.0
  Fe  Fe2  1  0.000  0.500  0.500  1.0
  Fe  Fe3  1  0.667  0.333  0.000  1.0
  Fe  Fe4  1  0.500  0.500  0.500  1.0
  Fe  Fe5  1  0.333  0.667  0.000  1.0
  H  H6  1  0.787  0.575  0.738  1.0
  H  H7  1  0.213  0.425  0.262  1.0
  H  H8  1  0.213  0.787  0.262  1.0
  H  H9  1  0.787  0.213  0.262  1.0
  H  H10  1  0.575  0.787  0.262  1.0
  H  H11  1  0.425  0.213  0.262  1.0
  H  H12  1  0.425  0.213  0.738  1.0
  H  H13  1  0.213  0.425  0.738  1.0
  H  H14  1  0.787  0.213  0.738  1.0
  H  H15  1  0.575  0.787  0.738  1.0
  H  H16  1  0.787  0.575  0.262  1.0
  H  H17  1  0.213  0.787  0.738  1.0
[/CIF]
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The material described by LaFe5H12 crystallizes in the hexagonal P6/mmm space group. La(1) is bonded to twelve equivalent H(1) atoms to form LaH12 cuboctahedra that share edges with six equivalent Fe(2)H6 pentagonal pyramids. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a body-centered cubic geometry to eight equivalent H(1) atoms. In the second Fe site, Fe(2) is bonded to six equivalent H(1) atoms to form distorted FeH6 pentagonal pyramids that share edges with three equivalent La(1)H12 cuboctahedra. H(1) is bonded to one La(1), one Fe(2), and two equivalent Fe(1) atoms to form a mixture of distorted corner and edge-sharing HLaFe3 tetrahedra. is represented by the CIF card [CIF]
data_LaFe5H12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.757
_cell_length_b   5.757
_cell_length_c   4.273
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   122.641
_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
  La  La0  1  0.000  0.000  0.000  1.0
  Fe  Fe1  1  0.500  0.000  0.500  1.0
  Fe  Fe2  1  0.000  0.500  0.500  1.0
  Fe  Fe3  1  0.667  0.333  0.000  1.0
  Fe  Fe4  1  0.500  0.500  0.500  1.0
  Fe  Fe5  1  0.333  0.667  0.000  1.0
  H  H6  1  0.787  0.575  0.738  1.0
  H  H7  1  0.213  0.425  0.262  1.0
  H  H8  1  0.213  0.787  0.262  1.0
  H  H9  1  0.787  0.213  0.262  1.0
  H  H10  1  0.575  0.787  0.262  1.0
  H  H11  1  0.425  0.213  0.262  1.0
  H  H12  1  0.425  0.213  0.738  1.0
  H  H13  1  0.213  0.425  0.738  1.0
  H  H14  1  0.787  0.213  0.738  1.0
  H  H15  1  0.575  0.787  0.738  1.0
  H  H16  1  0.787  0.575  0.262  1.0
  H  H17  1  0.213  0.787  0.738  1.0
[/CIF]
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