The material described by CrFeSb4 crystallizes in the monoclinic P2/m space group. Cr(1) is bonded to two equivalent Sb(1) and four equivalent Sb(2) atoms to form CrSb6 octahedra that share corners with eight equivalent Fe(1)Sb6 octahedra and edges with two equivalent Cr(1)Sb6 octahedra. The corner-sharing octahedral tilt angles range from 50-52°. Fe(1) is bonded to two equivalent Sb(2) and four equivalent Sb(1) atoms to form FeSb6 octahedra that share corners with eight equivalent Cr(1)Sb6 octahedra and edges with two equivalent Fe(1)Sb6 octahedra. The corner-sharing octahedral tilt angles range from 50-52°. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 3-coordinate geometry to one Cr(1) and two equivalent Fe(1) atoms. In the second Sb site, Sb(2) is bonded in a 3-coordinate geometry to two equivalent Cr(1) and one Fe(1) atom. is represented by the CIF file [CIF]
data_CrFeSb4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.224
_cell_length_b   5.944
_cell_length_c   6.691
_cell_angle_alpha   89.939
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   128.225
_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
  Cr  Cr0  1  0.500  0.500  0.500  1.0
  Fe  Fe1  1  0.000  0.000  0.000  1.0
  Sb  Sb2  1  0.500  0.303  0.866  1.0
  Sb  Sb3  1  0.500  0.697  0.134  1.0
  Sb  Sb4  1  0.000  0.822  0.652  1.0
  Sb  Sb5  1  0.000  0.178  0.348  1.0
[/CIF]
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The material described by CrFeSb4 crystallizes in the monoclinic P2/m space group. Cr(1) is bonded to two equivalent Sb(1) and four equivalent Sb(2) atoms to form CrSb6 octahedra that share corners with eight equivalent Fe(1)Sb6 octahedra and edges with two equivalent Cr(1)Sb6 octahedra. The corner-sharing octahedral tilt angles range from 50-52°. Fe(1) is bonded to two equivalent Sb(2) and four equivalent Sb(1) atoms to form FeSb6 octahedra that share corners with eight equivalent Cr(1)Sb6 octahedra and edges with two equivalent Fe(1)Sb6 octahedra. The corner-sharing octahedral tilt angles range from 50-52°. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 3-coordinate geometry to one Cr(1) and two equivalent Fe(1) atoms. In the second Sb site, Sb(2) is bonded in a 3-coordinate geometry to two equivalent Cr(1) and one Fe(1) atom. is represented by the CIF file [CIF]
data_CrFeSb4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.224
_cell_length_b   5.944
_cell_length_c   6.691
_cell_angle_alpha   89.939
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   128.225
_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
  Cr  Cr0  1  0.500  0.500  0.500  1.0
  Fe  Fe1  1  0.000  0.000  0.000  1.0
  Sb  Sb2  1  0.500  0.303  0.866  1.0
  Sb  Sb3  1  0.500  0.697  0.134  1.0
  Sb  Sb4  1  0.000  0.822  0.652  1.0
  Sb  Sb5  1  0.000  0.178  0.348  1.0
[/CIF]
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