The material described by Fe3H is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to four equivalent Fe(1), four equivalent Fe(2), and four equivalent H(1) atoms to form distorted FeFe8H4 cuboctahedra that share corners with twelve equivalent Fe(1)Fe8H4 cuboctahedra, edges with eight equivalent Fe(1)Fe8H4 cuboctahedra, edges with eight equivalent Fe(2)Fe8H4 cuboctahedra, edges with eight equivalent H(1)Fe12 cuboctahedra, faces with four equivalent Fe(2)Fe8H4 cuboctahedra, faces with four equivalent H(1)Fe12 cuboctahedra, and faces with ten equivalent Fe(1)Fe8H4 cuboctahedra. In the second Fe site, Fe(2) is bonded to eight equivalent Fe(1) and four equivalent H(1) atoms to form FeFe8H4 cuboctahedra that share corners with four equivalent Fe(2)Fe8H4 cuboctahedra, corners with eight equivalent H(1)Fe12 cuboctahedra, edges with eight equivalent Fe(2)Fe8H4 cuboctahedra, edges with sixteen equivalent Fe(1)Fe8H4 cuboctahedra, faces with four equivalent Fe(2)Fe8H4 cuboctahedra, faces with six equivalent H(1)Fe12 cuboctahedra, and faces with eight equivalent Fe(1)Fe8H4 cuboctahedra. H(1) is bonded to four equivalent Fe(2) and eight equivalent Fe(1) atoms to form distorted HFe12 cuboctahedra that share corners with four equivalent H(1)Fe12 cuboctahedra, corners with eight equivalent Fe(2)Fe8H4 cuboctahedra, edges with eight equivalent H(1)Fe12 cuboctahedra, edges with sixteen equivalent Fe(1)Fe8H4 cuboctahedra, faces with four equivalent H(1)Fe12 cuboctahedra, faces with six equivalent Fe(2)Fe8H4 cuboctahedra, and faces with eight equivalent Fe(1)Fe8H4 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Fe3H
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.021
_cell_length_b   4.021
_cell_length_c   4.021
_cell_angle_alpha   128.704
_cell_angle_beta   128.704
_cell_angle_gamma   75.487
_symmetry_Int_Tables_number   1
_cell_volume   38.516
_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  0.750  0.250  0.500  1.0
  Fe  Fe1  1  0.250  0.750  0.500  1.0
  Fe  Fe2  1  0.500  0.500  0.000  1.0
  H  H3  1  0.000  0.000  0.000  1.0
[/CIF]
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The material described by Fe3H is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to four equivalent Fe(1), four equivalent Fe(2), and four equivalent H(1) atoms to form distorted FeFe8H4 cuboctahedra that share corners with twelve equivalent Fe(1)Fe8H4 cuboctahedra, edges with eight equivalent Fe(1)Fe8H4 cuboctahedra, edges with eight equivalent Fe(2)Fe8H4 cuboctahedra, edges with eight equivalent H(1)Fe12 cuboctahedra, faces with four equivalent Fe(2)Fe8H4 cuboctahedra, faces with four equivalent H(1)Fe12 cuboctahedra, and faces with ten equivalent Fe(1)Fe8H4 cuboctahedra. In the second Fe site, Fe(2) is bonded to eight equivalent Fe(1) and four equivalent H(1) atoms to form FeFe8H4 cuboctahedra that share corners with four equivalent Fe(2)Fe8H4 cuboctahedra, corners with eight equivalent H(1)Fe12 cuboctahedra, edges with eight equivalent Fe(2)Fe8H4 cuboctahedra, edges with sixteen equivalent Fe(1)Fe8H4 cuboctahedra, faces with four equivalent Fe(2)Fe8H4 cuboctahedra, faces with six equivalent H(1)Fe12 cuboctahedra, and faces with eight equivalent Fe(1)Fe8H4 cuboctahedra. H(1) is bonded to four equivalent Fe(2) and eight equivalent Fe(1) atoms to form distorted HFe12 cuboctahedra that share corners with four equivalent H(1)Fe12 cuboctahedra, corners with eight equivalent Fe(2)Fe8H4 cuboctahedra, edges with eight equivalent H(1)Fe12 cuboctahedra, edges with sixteen equivalent Fe(1)Fe8H4 cuboctahedra, faces with four equivalent H(1)Fe12 cuboctahedra, faces with six equivalent Fe(2)Fe8H4 cuboctahedra, and faces with eight equivalent Fe(1)Fe8H4 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Fe3H
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.021
_cell_length_b   4.021
_cell_length_c   4.021
_cell_angle_alpha   128.704
_cell_angle_beta   128.704
_cell_angle_gamma   75.487
_symmetry_Int_Tables_number   1
_cell_volume   38.516
_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  0.750  0.250  0.500  1.0
  Fe  Fe1  1  0.250  0.750  0.500  1.0
  Fe  Fe2  1  0.500  0.500  0.000  1.0
  H  H3  1  0.000  0.000  0.000  1.0
[/CIF]
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