The material structure described by FeBi4S7 crystallizes in the monoclinic C2/m space group. Fe(1) is bonded to two equivalent S(1) and four equivalent S(3) atoms to form FeS6 octahedra that share corners with two equivalent Bi(1)S6 octahedra and edges with two equivalent Fe(1)S6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded to one S(1), two equivalent S(4), and three equivalent S(2) atoms to form BiS6 octahedra that share  a cornercorner with one Fe(1)S6 octahedra, corners with two equivalent Bi(1)S6 octahedra, and edges with five equivalent Bi(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 0-46°. In the second Bi site, Bi(2) is bonded in a 5-coordinate geometry to two equivalent S(1) and three equivalent S(3) atoms. There are four inequivalent S sites. In the first S site, S(1) is bonded to one Fe(1), one Bi(1), and two equivalent Bi(2) atoms to form distorted SFeBi3 tetrahedra that share corners with four equivalent S(3)Fe2Bi3 square pyramids, corners with three equivalent S(1)FeBi3 tetrahedra, and edges with three equivalent S(3)Fe2Bi3 square pyramids. In the second S site, S(2) is bonded in a 3-coordinate geometry to three equivalent Bi(1) atoms. In the third S site, S(3) is bonded to two equivalent Fe(1) and three equivalent Bi(2) atoms to form distorted SFe2Bi3 square pyramids that share corners with two equivalent S(3)Fe2Bi3 square pyramids, corners with four equivalent S(1)FeBi3 tetrahedra, edges with five equivalent S(3)Fe2Bi3 square pyramids, and edges with three equivalent S(1)FeBi3 tetrahedra. In the fourth S site, S(4) is bonded in a square co-planar geometry to four equivalent Bi(1) atoms. is represented by the CIF card [CIF]
data_FeBi4S7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.574
_cell_length_b   6.574
_cell_length_c   11.921
_cell_angle_alpha   76.076
_cell_angle_beta   76.076
_cell_angle_gamma   34.524
_symmetry_Int_Tables_number   1
_cell_volume   282.546
_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  0.000  0.000  0.500  1.0
  Bi  Bi1  1  0.119  0.119  0.083  1.0
  Bi  Bi2  1  0.881  0.881  0.917  1.0
  Bi  Bi3  1  0.318  0.318  0.337  1.0
  Bi  Bi4  1  0.682  0.682  0.663  1.0
  S  S5  1  0.971  0.971  0.320  1.0
  S  S6  1  0.029  0.029  0.680  1.0
  S  S7  1  0.251  0.251  0.857  1.0
  S  S8  1  0.749  0.749  0.143  1.0
  S  S9  1  0.375  0.375  0.539  1.0
  S  S10  1  0.625  0.625  0.461  1.0
  S  S11  1  0.500  0.500  0.000  1.0
[/CIF]
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The material structure described by FeBi4S7 crystallizes in the monoclinic C2/m space group. Fe(1) is bonded to two equivalent S(1) and four equivalent S(3) atoms to form FeS6 octahedra that share corners with two equivalent Bi(1)S6 octahedra and edges with two equivalent Fe(1)S6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded to one S(1), two equivalent S(4), and three equivalent S(2) atoms to form BiS6 octahedra that share  a cornercorner with one Fe(1)S6 octahedra, corners with two equivalent Bi(1)S6 octahedra, and edges with five equivalent Bi(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 0-46°. In the second Bi site, Bi(2) is bonded in a 5-coordinate geometry to two equivalent S(1) and three equivalent S(3) atoms. There are four inequivalent S sites. In the first S site, S(1) is bonded to one Fe(1), one Bi(1), and two equivalent Bi(2) atoms to form distorted SFeBi3 tetrahedra that share corners with four equivalent S(3)Fe2Bi3 square pyramids, corners with three equivalent S(1)FeBi3 tetrahedra, and edges with three equivalent S(3)Fe2Bi3 square pyramids. In the second S site, S(2) is bonded in a 3-coordinate geometry to three equivalent Bi(1) atoms. In the third S site, S(3) is bonded to two equivalent Fe(1) and three equivalent Bi(2) atoms to form distorted SFe2Bi3 square pyramids that share corners with two equivalent S(3)Fe2Bi3 square pyramids, corners with four equivalent S(1)FeBi3 tetrahedra, edges with five equivalent S(3)Fe2Bi3 square pyramids, and edges with three equivalent S(1)FeBi3 tetrahedra. In the fourth S site, S(4) is bonded in a square co-planar geometry to four equivalent Bi(1) atoms. is represented by the CIF card [CIF]
data_FeBi4S7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.574
_cell_length_b   6.574
_cell_length_c   11.921
_cell_angle_alpha   76.076
_cell_angle_beta   76.076
_cell_angle_gamma   34.524
_symmetry_Int_Tables_number   1
_cell_volume   282.546
_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  0.000  0.000  0.500  1.0
  Bi  Bi1  1  0.119  0.119  0.083  1.0
  Bi  Bi2  1  0.881  0.881  0.917  1.0
  Bi  Bi3  1  0.318  0.318  0.337  1.0
  Bi  Bi4  1  0.682  0.682  0.663  1.0
  S  S5  1  0.971  0.971  0.320  1.0
  S  S6  1  0.029  0.029  0.680  1.0
  S  S7  1  0.251  0.251  0.857  1.0
  S  S8  1  0.749  0.749  0.143  1.0
  S  S9  1  0.375  0.375  0.539  1.0
  S  S10  1  0.625  0.625  0.461  1.0
  S  S11  1  0.500  0.500  0.000  1.0
[/CIF]
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