The material described by CrFeS4 crystallizes in the orthorhombic Imma space group. Cr(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form CrS6 octahedra that share corners with six equivalent Fe(1)S4 tetrahedra and edges with two equivalent Cr(1)S6 octahedra. Fe(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form FeS4 tetrahedra that share corners with six equivalent Cr(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 50-57°. There are two inequivalent S sites. In the first S site, S(1) is bonded in a bent 120 degrees geometry to one Cr(1) and one Fe(1) atom. In the second S site, S(2) is bonded in a distorted trigonal planar geometry to two equivalent Cr(1) and one Fe(1) atom. is represented by the CIF file [CIF]
data_CrFeS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.780
_cell_length_b   6.780
_cell_length_c   6.780
_cell_angle_alpha   120.324
_cell_angle_beta   119.401
_cell_angle_gamma   90.240
_symmetry_Int_Tables_number   1
_cell_volume   220.858
_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
  Cr  Cr0  1  0.500  0.500  0.000  1.0
  Cr  Cr1  1  0.000  0.500  0.500  1.0
  Fe  Fe2  1  0.124  0.874  0.250  1.0
  Fe  Fe3  1  0.876  0.126  0.750  1.0
  S  S4  1  0.229  0.743  0.486  1.0
  S  S5  1  0.758  0.743  0.014  1.0
  S  S6  1  0.255  0.745  0.991  1.0
  S  S7  1  0.255  0.264  0.509  1.0
  S  S8  1  0.771  0.257  0.514  1.0
  S  S9  1  0.242  0.257  0.986  1.0
  S  S10  1  0.745  0.255  0.009  1.0
  S  S11  1  0.745  0.736  0.491  1.0
[/CIF]
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The material described by CrFeS4 crystallizes in the orthorhombic Imma space group. Cr(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form CrS6 octahedra that share corners with six equivalent Fe(1)S4 tetrahedra and edges with two equivalent Cr(1)S6 octahedra. Fe(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form FeS4 tetrahedra that share corners with six equivalent Cr(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 50-57°. There are two inequivalent S sites. In the first S site, S(1) is bonded in a bent 120 degrees geometry to one Cr(1) and one Fe(1) atom. In the second S site, S(2) is bonded in a distorted trigonal planar geometry to two equivalent Cr(1) and one Fe(1) atom. is represented by the CIF file [CIF]
data_CrFeS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.780
_cell_length_b   6.780
_cell_length_c   6.780
_cell_angle_alpha   120.324
_cell_angle_beta   119.401
_cell_angle_gamma   90.240
_symmetry_Int_Tables_number   1
_cell_volume   220.858
_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
  Cr  Cr0  1  0.500  0.500  0.000  1.0
  Cr  Cr1  1  0.000  0.500  0.500  1.0
  Fe  Fe2  1  0.124  0.874  0.250  1.0
  Fe  Fe3  1  0.876  0.126  0.750  1.0
  S  S4  1  0.229  0.743  0.486  1.0
  S  S5  1  0.758  0.743  0.014  1.0
  S  S6  1  0.255  0.745  0.991  1.0
  S  S7  1  0.255  0.264  0.509  1.0
  S  S8  1  0.771  0.257  0.514  1.0
  S  S9  1  0.242  0.257  0.986  1.0
  S  S10  1  0.745  0.255  0.009  1.0
  S  S11  1  0.745  0.736  0.491  1.0
[/CIF]
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