The crystal structure described by HfTiFe4 is Hexagonal Laves-derived structured and crystallizes in the trigonal P-3m1 space group. Hf(1) is bonded in a 16-coordinate geometry to three equivalent Hf(1), one Ti(1), three equivalent Fe(1), and nine equivalent Fe(3) atoms. Ti(1) is bonded in a 16-coordinate geometry to one Hf(1), three equivalent Ti(1), three equivalent Fe(2), and nine equivalent Fe(3) atoms. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to six equivalent Hf(1) and six equivalent Fe(3) atoms to form FeHf6Fe6 cuboctahedra that share corners with twelve equivalent Fe(3)Hf3Ti3Fe6 cuboctahedra, edges with six equivalent Fe(1)Hf6Fe6 cuboctahedra, faces with two equivalent Fe(2)Ti6Fe6 cuboctahedra, and faces with eighteen equivalent Fe(3)Hf3Ti3Fe6 cuboctahedra. In the second Fe site, Fe(2) is bonded to six equivalent Ti(1) and six equivalent Fe(3) atoms to form FeTi6Fe6 cuboctahedra that share corners with twelve equivalent Fe(3)Hf3Ti3Fe6 cuboctahedra, edges with six equivalent Fe(2)Ti6Fe6 cuboctahedra, faces with two equivalent Fe(1)Hf6Fe6 cuboctahedra, and faces with eighteen equivalent Fe(3)Hf3Ti3Fe6 cuboctahedra. In the third Fe site, Fe(3) is bonded to three equivalent Hf(1), three equivalent Ti(1), one Fe(1), one Fe(2), and four equivalent Fe(3) atoms to form FeHf3Ti3Fe6 cuboctahedra that share corners with two equivalent Fe(1)Hf6Fe6 cuboctahedra, corners with two equivalent Fe(2)Ti6Fe6 cuboctahedra, corners with fourteen equivalent Fe(3)Hf3Ti3Fe6 cuboctahedra, edges with six equivalent Fe(3)Hf3Ti3Fe6 cuboctahedra, faces with three equivalent Fe(1)Hf6Fe6 cuboctahedra, faces with three equivalent Fe(2)Ti6Fe6 cuboctahedra, and faces with twelve equivalent Fe(3)Hf3Ti3Fe6 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_HfTiFe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.878
_cell_length_b   4.878
_cell_length_c   7.907
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   162.950
_cell_formula_units_Z   2
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
  Hf  Hf0  1  0.667  0.333  0.432  1.0
  Hf  Hf1  1  0.333  0.667  0.568  1.0
  Ti  Ti2  1  0.333  0.667  0.944  1.0
  Ti  Ti3  1  0.667  0.333  0.056  1.0
  Fe  Fe4  1  0.000  0.000  0.500  1.0
  Fe  Fe5  1  0.000  0.000  0.000  1.0
  Fe  Fe6  1  0.661  0.831  0.245  1.0
  Fe  Fe7  1  0.169  0.831  0.245  1.0
  Fe  Fe8  1  0.169  0.339  0.245  1.0
  Fe  Fe9  1  0.339  0.169  0.755  1.0
  Fe  Fe10  1  0.831  0.169  0.755  1.0
  Fe  Fe11  1  0.831  0.661  0.755  1.0
[/CIF]
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The crystal structure described by HfTiFe4 is Hexagonal Laves-derived structured and crystallizes in the trigonal P-3m1 space group. Hf(1) is bonded in a 16-coordinate geometry to three equivalent Hf(1), one Ti(1), three equivalent Fe(1), and nine equivalent Fe(3) atoms. Ti(1) is bonded in a 16-coordinate geometry to one Hf(1), three equivalent Ti(1), three equivalent Fe(2), and nine equivalent Fe(3) atoms. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to six equivalent Hf(1) and six equivalent Fe(3) atoms to form FeHf6Fe6 cuboctahedra that share corners with twelve equivalent Fe(3)Hf3Ti3Fe6 cuboctahedra, edges with six equivalent Fe(1)Hf6Fe6 cuboctahedra, faces with two equivalent Fe(2)Ti6Fe6 cuboctahedra, and faces with eighteen equivalent Fe(3)Hf3Ti3Fe6 cuboctahedra. In the second Fe site, Fe(2) is bonded to six equivalent Ti(1) and six equivalent Fe(3) atoms to form FeTi6Fe6 cuboctahedra that share corners with twelve equivalent Fe(3)Hf3Ti3Fe6 cuboctahedra, edges with six equivalent Fe(2)Ti6Fe6 cuboctahedra, faces with two equivalent Fe(1)Hf6Fe6 cuboctahedra, and faces with eighteen equivalent Fe(3)Hf3Ti3Fe6 cuboctahedra. In the third Fe site, Fe(3) is bonded to three equivalent Hf(1), three equivalent Ti(1), one Fe(1), one Fe(2), and four equivalent Fe(3) atoms to form FeHf3Ti3Fe6 cuboctahedra that share corners with two equivalent Fe(1)Hf6Fe6 cuboctahedra, corners with two equivalent Fe(2)Ti6Fe6 cuboctahedra, corners with fourteen equivalent Fe(3)Hf3Ti3Fe6 cuboctahedra, edges with six equivalent Fe(3)Hf3Ti3Fe6 cuboctahedra, faces with three equivalent Fe(1)Hf6Fe6 cuboctahedra, faces with three equivalent Fe(2)Ti6Fe6 cuboctahedra, and faces with twelve equivalent Fe(3)Hf3Ti3Fe6 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_HfTiFe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.878
_cell_length_b   4.878
_cell_length_c   7.907
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   162.950
_cell_formula_units_Z   2
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
  Hf  Hf0  1  0.667  0.333  0.432  1.0
  Hf  Hf1  1  0.333  0.667  0.568  1.0
  Ti  Ti2  1  0.333  0.667  0.944  1.0
  Ti  Ti3  1  0.667  0.333  0.056  1.0
  Fe  Fe4  1  0.000  0.000  0.500  1.0
  Fe  Fe5  1  0.000  0.000  0.000  1.0
  Fe  Fe6  1  0.661  0.831  0.245  1.0
  Fe  Fe7  1  0.169  0.831  0.245  1.0
  Fe  Fe8  1  0.169  0.339  0.245  1.0
  Fe  Fe9  1  0.339  0.169  0.755  1.0
  Fe  Fe10  1  0.831  0.169  0.755  1.0
  Fe  Fe11  1  0.831  0.661  0.755  1.0
[/CIF]
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