The material structure described by Ta4Fe5Te12 crystallizes in the monoclinic Pm space group. There are four inequivalent Ta sites. In the first Ta site, Ta(1) is bonded in a 8-coordinate geometry to two equivalent Fe(1), one Te(5), one Te(9), two equivalent Te(1), and two equivalent Te(11) atoms. In the second Ta site, Ta(2) is bonded in a 9-coordinate geometry to one Fe(5), two equivalent Fe(2), one Te(10), one Te(6), two equivalent Te(12), and two equivalent Te(2) atoms. In the third Ta site, Ta(3) is bonded in a 8-coordinate geometry to two equivalent Fe(3), one Te(11), one Te(7), two equivalent Te(3), and two equivalent Te(9) atoms. In the fourth Ta site, Ta(4) is bonded in a 8-coordinate geometry to two equivalent Fe(4), one Te(12), one Te(8), two equivalent Te(10), and two equivalent Te(4) atoms. There are five inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 8-coordinate geometry to two equivalent Ta(1), two equivalent Fe(4), one Te(1), one Te(8), and two equivalent Te(5) atoms. In the second Fe site, Fe(2) is bonded in a 10-coordinate geometry to two equivalent Ta(2), two equivalent Fe(3), two equivalent Fe(5), one Te(2), one Te(7), and two equivalent Te(6) atoms. In the third Fe site, Fe(3) is bonded in a 9-coordinate geometry to two equivalent Ta(3), one Fe(5), two equivalent Fe(2), one Te(3), one Te(6), and two equivalent Te(7) atoms. In the fourth Fe site, Fe(4) is bonded in a 8-coordinate geometry to two equivalent Ta(4), two equivalent Fe(1), one Te(4), one Te(5), and two equivalent Te(8) atoms. In the fifth Fe site, Fe(5) is bonded in a 9-coordinate geometry to one Ta(2), one Fe(3), two equivalent Fe(2), one Te(3), two equivalent Te(2), and two equivalent Te(7) atoms. There are twelve inequivalent Te sites. In the first Te site, Te(1) is bonded in a 3-coordinate geometry to two equivalent Ta(1) and one Fe(1) atom. In the second Te site, Te(2) is bonded in a 5-coordinate geometry to two equivalent Ta(2), one Fe(2), and two equivalent Fe(5) atoms. In the third Te site, Te(3) is bonded in a 4-coordinate geometry to two equivalent Ta(3), one Fe(3), and one Fe(5) atom. In the fourth Te site, Te(4) is bonded in a 3-coordinate geometry to two equivalent Ta(4) and one Fe(4) atom. In the fifth Te site, Te(5) is bonded in a 4-coordinate geometry to one Ta(1), one Fe(4), and two equivalent Fe(1) atoms. In the sixth Te site, Te(6) is bonded in a 4-coordinate geometry to one Ta(2), one Fe(3), and two equivalent Fe(2) atoms. In the seventh Te site, Te(7) is bonded in a 6-coordinate geometry to one Ta(3), one Fe(2), two equivalent Fe(3), and two equivalent Fe(5) atoms. In the eighth Te site, Te(8) is bonded in a 4-coordinate geometry to one Ta(4), one Fe(1), and two equivalent Fe(4) atoms. In the ninth Te site, Te(9) is bonded in a distorted trigonal non-coplanar geometry to one Ta(1) and two equivalent Ta(3) atoms. In the tenth Te site, Te(10) is bonded in a 3-coordinate geometry to one Ta(2) and two equivalent Ta(4) atoms. In the eleventh Te site, Te(11) is bonded in a distorted trigonal non-coplanar geometry to one Ta(3) and two equivalent Ta(1) atoms. In the twelfth Te site, Te(12) is bonded in a 3-coordinate geometry to one Ta(4) and two equivalent Ta(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ta4Fe5Te12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.654
_cell_length_b   7.597
_cell_length_c   19.092
_cell_angle_alpha   88.201
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   529.749
_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
  Ta  Ta0  1  0.500  0.180  0.647  1.0
  Ta  Ta1  1  0.500  0.680  0.148  1.0
  Ta  Ta2  1  0.000  0.316  0.852  1.0
  Ta  Ta3  1  0.000  0.819  0.352  1.0
  Fe  Fe4  1  0.000  0.068  0.544  1.0
  Fe  Fe5  1  0.000  0.569  0.042  1.0
  Fe  Fe6  1  0.500  0.431  0.959  1.0
  Fe  Fe7  1  0.500  0.932  0.456  1.0
  Fe  Fe8  1  0.500  0.756  0.000  1.0
  Te  Te9  1  0.000  0.396  0.578  1.0
  Te  Te10  1  0.000  0.917  0.084  1.0
  Te  Te11  1  0.500  0.102  0.922  1.0
  Te  Te12  1  0.500  0.604  0.422  1.0
  Te  Te13  1  0.500  0.849  0.589  1.0
  Te  Te14  1  0.500  0.347  0.092  1.0
  Te  Te15  1  0.000  0.656  0.901  1.0
  Te  Te16  1  0.000  0.150  0.411  1.0
  Te  Te17  1  0.500  0.461  0.749  1.0
  Te  Te18  1  0.500  0.964  0.250  1.0
  Te  Te19  1  0.000  0.038  0.750  1.0
  Te  Te20  1  0.000  0.536  0.251  1.0
[/CIF]
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The material structure described by Ta4Fe5Te12 crystallizes in the monoclinic Pm space group. There are four inequivalent Ta sites. In the first Ta site, Ta(1) is bonded in a 8-coordinate geometry to two equivalent Fe(1), one Te(5), one Te(9), two equivalent Te(1), and two equivalent Te(11) atoms. In the second Ta site, Ta(2) is bonded in a 9-coordinate geometry to one Fe(5), two equivalent Fe(2), one Te(10), one Te(6), two equivalent Te(12), and two equivalent Te(2) atoms. In the third Ta site, Ta(3) is bonded in a 8-coordinate geometry to two equivalent Fe(3), one Te(11), one Te(7), two equivalent Te(3), and two equivalent Te(9) atoms. In the fourth Ta site, Ta(4) is bonded in a 8-coordinate geometry to two equivalent Fe(4), one Te(12), one Te(8), two equivalent Te(10), and two equivalent Te(4) atoms. There are five inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 8-coordinate geometry to two equivalent Ta(1), two equivalent Fe(4), one Te(1), one Te(8), and two equivalent Te(5) atoms. In the second Fe site, Fe(2) is bonded in a 10-coordinate geometry to two equivalent Ta(2), two equivalent Fe(3), two equivalent Fe(5), one Te(2), one Te(7), and two equivalent Te(6) atoms. In the third Fe site, Fe(3) is bonded in a 9-coordinate geometry to two equivalent Ta(3), one Fe(5), two equivalent Fe(2), one Te(3), one Te(6), and two equivalent Te(7) atoms. In the fourth Fe site, Fe(4) is bonded in a 8-coordinate geometry to two equivalent Ta(4), two equivalent Fe(1), one Te(4), one Te(5), and two equivalent Te(8) atoms. In the fifth Fe site, Fe(5) is bonded in a 9-coordinate geometry to one Ta(2), one Fe(3), two equivalent Fe(2), one Te(3), two equivalent Te(2), and two equivalent Te(7) atoms. There are twelve inequivalent Te sites. In the first Te site, Te(1) is bonded in a 3-coordinate geometry to two equivalent Ta(1) and one Fe(1) atom. In the second Te site, Te(2) is bonded in a 5-coordinate geometry to two equivalent Ta(2), one Fe(2), and two equivalent Fe(5) atoms. In the third Te site, Te(3) is bonded in a 4-coordinate geometry to two equivalent Ta(3), one Fe(3), and one Fe(5) atom. In the fourth Te site, Te(4) is bonded in a 3-coordinate geometry to two equivalent Ta(4) and one Fe(4) atom. In the fifth Te site, Te(5) is bonded in a 4-coordinate geometry to one Ta(1), one Fe(4), and two equivalent Fe(1) atoms. In the sixth Te site, Te(6) is bonded in a 4-coordinate geometry to one Ta(2), one Fe(3), and two equivalent Fe(2) atoms. In the seventh Te site, Te(7) is bonded in a 6-coordinate geometry to one Ta(3), one Fe(2), two equivalent Fe(3), and two equivalent Fe(5) atoms. In the eighth Te site, Te(8) is bonded in a 4-coordinate geometry to one Ta(4), one Fe(1), and two equivalent Fe(4) atoms. In the ninth Te site, Te(9) is bonded in a distorted trigonal non-coplanar geometry to one Ta(1) and two equivalent Ta(3) atoms. In the tenth Te site, Te(10) is bonded in a 3-coordinate geometry to one Ta(2) and two equivalent Ta(4) atoms. In the eleventh Te site, Te(11) is bonded in a distorted trigonal non-coplanar geometry to one Ta(3) and two equivalent Ta(1) atoms. In the twelfth Te site, Te(12) is bonded in a 3-coordinate geometry to one Ta(4) and two equivalent Ta(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ta4Fe5Te12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.654
_cell_length_b   7.597
_cell_length_c   19.092
_cell_angle_alpha   88.201
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   529.749
_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
  Ta  Ta0  1  0.500  0.180  0.647  1.0
  Ta  Ta1  1  0.500  0.680  0.148  1.0
  Ta  Ta2  1  0.000  0.316  0.852  1.0
  Ta  Ta3  1  0.000  0.819  0.352  1.0
  Fe  Fe4  1  0.000  0.068  0.544  1.0
  Fe  Fe5  1  0.000  0.569  0.042  1.0
  Fe  Fe6  1  0.500  0.431  0.959  1.0
  Fe  Fe7  1  0.500  0.932  0.456  1.0
  Fe  Fe8  1  0.500  0.756  0.000  1.0
  Te  Te9  1  0.000  0.396  0.578  1.0
  Te  Te10  1  0.000  0.917  0.084  1.0
  Te  Te11  1  0.500  0.102  0.922  1.0
  Te  Te12  1  0.500  0.604  0.422  1.0
  Te  Te13  1  0.500  0.849  0.589  1.0
  Te  Te14  1  0.500  0.347  0.092  1.0
  Te  Te15  1  0.000  0.656  0.901  1.0
  Te  Te16  1  0.000  0.150  0.411  1.0
  Te  Te17  1  0.500  0.461  0.749  1.0
  Te  Te18  1  0.500  0.964  0.250  1.0
  Te  Te19  1  0.000  0.038  0.750  1.0
  Te  Te20  1  0.000  0.536  0.251  1.0
[/CIF]
.