The compound described by Fe2Te4O12Cl crystallizes in the triclinic P-1 space group. Fe(1) is bonded to one O(4), one O(5), two equivalent O(2), and two equivalent O(6) atoms to form edge-sharing FeO6 octahedra. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded in a 3-coordinate geometry to one O(1), one O(2), one O(4), and one Cl(1) atom. In the second Te site, Te(2) is bonded in a see-saw-like geometry to one O(1), one O(3), one O(5), one O(6), and one Cl(1) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Te(1) and one Te(2) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to two equivalent Fe(1) and one Te(1) atom. In the third O site, O(3) is bonded in a single-bond geometry to one Te(2) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Fe(1) and one Te(1) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Fe(1) and one Te(2) atom. In the sixth O site, O(6) is bonded in a trigonal planar geometry to two equivalent Fe(1) and one Te(2) atom. Cl(1) is bonded in a distorted square co-planar geometry to two equivalent Te(1) and two equivalent Te(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Fe2Te4ClO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.303
_cell_length_b   6.600
_cell_length_c   9.007
_cell_angle_alpha   73.619
_cell_angle_beta   77.745
_cell_angle_gamma   74.068
_symmetry_Int_Tables_number   1
_cell_volume   287.721
_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  0.725  0.630  0.440  1.0
  Fe  Fe1  1  0.275  0.370  0.560  1.0
  Te  Te2  1  0.317  0.682  0.165  1.0
  Te  Te3  1  0.683  0.318  0.835  1.0
  Te  Te4  1  0.819  0.151  0.291  1.0
  Te  Te5  1  0.181  0.849  0.709  1.0
  Cl  Cl6  1  0.000  0.500  0.000  1.0
  O  O7  1  0.084  0.973  0.152  1.0
  O  O8  1  0.916  0.027  0.848  1.0
  O  O9  1  0.119  0.535  0.353  1.0
  O  O10  1  0.881  0.465  0.647  1.0
  O  O11  1  0.543  0.251  0.171  1.0
  O  O12  1  0.457  0.749  0.829  1.0
  O  O13  1  0.580  0.749  0.243  1.0
  O  O14  1  0.420  0.251  0.757  1.0
  O  O15  1  0.223  0.093  0.546  1.0
  O  O16  1  0.777  0.907  0.454  1.0
  O  O17  1  0.653  0.343  0.437  1.0
  O  O18  1  0.347  0.657  0.563  1.0
[/CIF]
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The compound described by Fe2Te4O12Cl crystallizes in the triclinic P-1 space group. Fe(1) is bonded to one O(4), one O(5), two equivalent O(2), and two equivalent O(6) atoms to form edge-sharing FeO6 octahedra. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded in a 3-coordinate geometry to one O(1), one O(2), one O(4), and one Cl(1) atom. In the second Te site, Te(2) is bonded in a see-saw-like geometry to one O(1), one O(3), one O(5), one O(6), and one Cl(1) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Te(1) and one Te(2) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to two equivalent Fe(1) and one Te(1) atom. In the third O site, O(3) is bonded in a single-bond geometry to one Te(2) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Fe(1) and one Te(1) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Fe(1) and one Te(2) atom. In the sixth O site, O(6) is bonded in a trigonal planar geometry to two equivalent Fe(1) and one Te(2) atom. Cl(1) is bonded in a distorted square co-planar geometry to two equivalent Te(1) and two equivalent Te(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Fe2Te4ClO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.303
_cell_length_b   6.600
_cell_length_c   9.007
_cell_angle_alpha   73.619
_cell_angle_beta   77.745
_cell_angle_gamma   74.068
_symmetry_Int_Tables_number   1
_cell_volume   287.721
_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  0.725  0.630  0.440  1.0
  Fe  Fe1  1  0.275  0.370  0.560  1.0
  Te  Te2  1  0.317  0.682  0.165  1.0
  Te  Te3  1  0.683  0.318  0.835  1.0
  Te  Te4  1  0.819  0.151  0.291  1.0
  Te  Te5  1  0.181  0.849  0.709  1.0
  Cl  Cl6  1  0.000  0.500  0.000  1.0
  O  O7  1  0.084  0.973  0.152  1.0
  O  O8  1  0.916  0.027  0.848  1.0
  O  O9  1  0.119  0.535  0.353  1.0
  O  O10  1  0.881  0.465  0.647  1.0
  O  O11  1  0.543  0.251  0.171  1.0
  O  O12  1  0.457  0.749  0.829  1.0
  O  O13  1  0.580  0.749  0.243  1.0
  O  O14  1  0.420  0.251  0.757  1.0
  O  O15  1  0.223  0.093  0.546  1.0
  O  O16  1  0.777  0.907  0.454  1.0
  O  O17  1  0.653  0.343  0.437  1.0
  O  O18  1  0.347  0.657  0.563  1.0
[/CIF]
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