The compound described by TmFe4B crystallizes in the hexagonal P6/mmm space group. There are two inequivalent Tm sites. In the first Tm site, Tm(1) is bonded in a 6-coordinate geometry to six equivalent Fe(1) atoms. In the second Tm site, Tm(2) is bonded in a 18-coordinate geometry to twelve equivalent Fe(2) and six equivalent B(1) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 9-coordinate geometry to three equivalent Tm(1) and six equivalent Fe(2) atoms. In the second Fe site, Fe(2) is bonded in a distorted L-shaped geometry to two equivalent Tm(2), two equivalent Fe(1), and two equivalent B(1) atoms. B(1) is bonded in a 6-coordinate geometry to three equivalent Tm(2) and six equivalent Fe(2) atoms. is represented by the CIF file [CIF]
data_TmFe4B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.033
_cell_length_b   5.031
_cell_length_c   7.024
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.016
_symmetry_Int_Tables_number   1
_cell_volume   153.999
_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
  Tm  Tm0  1  1.000  0.000  0.000  1.0
  Tm  Tm1  1  1.000  0.000  0.500  1.0
  Fe  Fe2  1  0.333  0.667  0.000  1.0
  Fe  Fe3  1  0.667  0.333  0.000  1.0
  Fe  Fe4  1  0.500  0.000  0.286  1.0
  Fe  Fe5  1  0.500  0.500  0.286  1.0
  Fe  Fe6  1  1.000  0.500  0.286  1.0
  Fe  Fe7  1  0.500  0.000  0.714  1.0
  Fe  Fe8  1  0.500  0.500  0.714  1.0
  Fe  Fe9  1  1.000  0.500  0.714  1.0
  B  B10  1  0.333  0.667  0.500  1.0
  B  B11  1  0.667  0.333  0.500  1.0
[/CIF]
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The compound described by TmFe4B crystallizes in the hexagonal P6/mmm space group. There are two inequivalent Tm sites. In the first Tm site, Tm(1) is bonded in a 6-coordinate geometry to six equivalent Fe(1) atoms. In the second Tm site, Tm(2) is bonded in a 18-coordinate geometry to twelve equivalent Fe(2) and six equivalent B(1) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 9-coordinate geometry to three equivalent Tm(1) and six equivalent Fe(2) atoms. In the second Fe site, Fe(2) is bonded in a distorted L-shaped geometry to two equivalent Tm(2), two equivalent Fe(1), and two equivalent B(1) atoms. B(1) is bonded in a 6-coordinate geometry to three equivalent Tm(2) and six equivalent Fe(2) atoms. is represented by the CIF file [CIF]
data_TmFe4B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.033
_cell_length_b   5.031
_cell_length_c   7.024
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.016
_symmetry_Int_Tables_number   1
_cell_volume   153.999
_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
  Tm  Tm0  1  1.000  0.000  0.000  1.0
  Tm  Tm1  1  1.000  0.000  0.500  1.0
  Fe  Fe2  1  0.333  0.667  0.000  1.0
  Fe  Fe3  1  0.667  0.333  0.000  1.0
  Fe  Fe4  1  0.500  0.000  0.286  1.0
  Fe  Fe5  1  0.500  0.500  0.286  1.0
  Fe  Fe6  1  1.000  0.500  0.286  1.0
  Fe  Fe7  1  0.500  0.000  0.714  1.0
  Fe  Fe8  1  0.500  0.500  0.714  1.0
  Fe  Fe9  1  1.000  0.500  0.714  1.0
  B  B10  1  0.333  0.667  0.500  1.0
  B  B11  1  0.667  0.333  0.500  1.0
[/CIF]
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