The compound described by TiNbFe4 is Hexagonal Laves-derived structured and crystallizes in the trigonal P-3m1 space group. Ti(1) is bonded in a 16-coordinate geometry to three equivalent Ti(1), one Nb(1), three equivalent Fe(2), and nine equivalent Fe(3) atoms. Nb(1) is bonded in a 16-coordinate geometry to one Ti(1), three equivalent Nb(1), three equivalent Fe(1), and nine equivalent Fe(3) atoms. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to six equivalent Nb(1) and six equivalent Fe(3) atoms to form FeNb6Fe6 cuboctahedra that share corners with twelve equivalent Fe(3)Ti3Nb3Fe6 cuboctahedra, edges with six equivalent Fe(1)Nb6Fe6 cuboctahedra, faces with two equivalent Fe(2)Ti6Fe6 cuboctahedra, and faces with eighteen equivalent Fe(3)Ti3Nb3Fe6 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)Ti3Nb3Fe6 cuboctahedra, edges with six equivalent Fe(2)Ti6Fe6 cuboctahedra, faces with two equivalent Fe(1)Nb6Fe6 cuboctahedra, and faces with eighteen equivalent Fe(3)Ti3Nb3Fe6 cuboctahedra. In the third Fe site, Fe(3) is bonded to three equivalent Ti(1), three equivalent Nb(1), one Fe(1), one Fe(2), and four equivalent Fe(3) atoms to form FeTi3Nb3Fe6 cuboctahedra that share corners with two equivalent Fe(1)Nb6Fe6 cuboctahedra, corners with two equivalent Fe(2)Ti6Fe6 cuboctahedra, corners with fourteen equivalent Fe(3)Ti3Nb3Fe6 cuboctahedra, edges with six equivalent Fe(3)Ti3Nb3Fe6 cuboctahedra, faces with three equivalent Fe(1)Nb6Fe6 cuboctahedra, faces with three equivalent Fe(2)Ti6Fe6 cuboctahedra, and faces with twelve equivalent Fe(3)Ti3Nb3Fe6 cuboctahedra. is represented by the CIF card [CIF]
data_TiNbFe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.736
_cell_length_b   4.736
_cell_length_c   7.845
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   152.372
_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
  Ti  Ti0  1  0.667  0.333  0.939  1.0
  Ti  Ti1  1  0.333  0.667  0.061  1.0
  Nb  Nb2  1  0.333  0.667  0.429  1.0
  Nb  Nb3  1  0.667  0.333  0.571  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  0.830  0.170  0.247  1.0
  Fe  Fe7  1  0.830  0.659  0.247  1.0
  Fe  Fe8  1  0.341  0.170  0.247  1.0
  Fe  Fe9  1  0.170  0.830  0.753  1.0
  Fe  Fe10  1  0.170  0.341  0.753  1.0
  Fe  Fe11  1  0.659  0.830  0.753  1.0
[/CIF]
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The compound described by TiNbFe4 is Hexagonal Laves-derived structured and crystallizes in the trigonal P-3m1 space group. Ti(1) is bonded in a 16-coordinate geometry to three equivalent Ti(1), one Nb(1), three equivalent Fe(2), and nine equivalent Fe(3) atoms. Nb(1) is bonded in a 16-coordinate geometry to one Ti(1), three equivalent Nb(1), three equivalent Fe(1), and nine equivalent Fe(3) atoms. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to six equivalent Nb(1) and six equivalent Fe(3) atoms to form FeNb6Fe6 cuboctahedra that share corners with twelve equivalent Fe(3)Ti3Nb3Fe6 cuboctahedra, edges with six equivalent Fe(1)Nb6Fe6 cuboctahedra, faces with two equivalent Fe(2)Ti6Fe6 cuboctahedra, and faces with eighteen equivalent Fe(3)Ti3Nb3Fe6 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)Ti3Nb3Fe6 cuboctahedra, edges with six equivalent Fe(2)Ti6Fe6 cuboctahedra, faces with two equivalent Fe(1)Nb6Fe6 cuboctahedra, and faces with eighteen equivalent Fe(3)Ti3Nb3Fe6 cuboctahedra. In the third Fe site, Fe(3) is bonded to three equivalent Ti(1), three equivalent Nb(1), one Fe(1), one Fe(2), and four equivalent Fe(3) atoms to form FeTi3Nb3Fe6 cuboctahedra that share corners with two equivalent Fe(1)Nb6Fe6 cuboctahedra, corners with two equivalent Fe(2)Ti6Fe6 cuboctahedra, corners with fourteen equivalent Fe(3)Ti3Nb3Fe6 cuboctahedra, edges with six equivalent Fe(3)Ti3Nb3Fe6 cuboctahedra, faces with three equivalent Fe(1)Nb6Fe6 cuboctahedra, faces with three equivalent Fe(2)Ti6Fe6 cuboctahedra, and faces with twelve equivalent Fe(3)Ti3Nb3Fe6 cuboctahedra. is represented by the CIF card [CIF]
data_TiNbFe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.736
_cell_length_b   4.736
_cell_length_c   7.845
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   152.372
_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
  Ti  Ti0  1  0.667  0.333  0.939  1.0
  Ti  Ti1  1  0.333  0.667  0.061  1.0
  Nb  Nb2  1  0.333  0.667  0.429  1.0
  Nb  Nb3  1  0.667  0.333  0.571  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  0.830  0.170  0.247  1.0
  Fe  Fe7  1  0.830  0.659  0.247  1.0
  Fe  Fe8  1  0.341  0.170  0.247  1.0
  Fe  Fe9  1  0.170  0.830  0.753  1.0
  Fe  Fe10  1  0.170  0.341  0.753  1.0
  Fe  Fe11  1  0.659  0.830  0.753  1.0
[/CIF]
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