The material described by CrFeAs4 crystallizes in the monoclinic P2/m space group. Cr(1) is bonded to two equivalent As(1) and four equivalent As(2) atoms to form CrAs6 octahedra that share corners with eight equivalent Fe(1)As6 octahedra and edges with two equivalent Cr(1)As6 octahedra. The corner-sharing octahedral tilt angles range from 52-54°. Fe(1) is bonded to two equivalent As(2) and four equivalent As(1) atoms to form FeAs6 octahedra that share corners with eight equivalent Cr(1)As6 octahedra and edges with two equivalent Fe(1)As6 octahedra. The corner-sharing octahedral tilt angles range from 52-54°. There are two inequivalent As sites. In the first As site, As(1) is bonded in a 3-coordinate geometry to one Cr(1) and two equivalent Fe(1) atoms. In the second As site, As(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_CrFeAs4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.916
_cell_length_b   5.447
_cell_length_c   6.181
_cell_angle_alpha   89.947
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   98.182
_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
  As  As2  1  0.500  0.316  0.871  1.0
  As  As3  1  0.500  0.684  0.129  1.0
  As  As4  1  0.000  0.832  0.644  1.0
  As  As5  1  0.000  0.168  0.356  1.0
[/CIF]
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The material described by CrFeAs4 crystallizes in the monoclinic P2/m space group. Cr(1) is bonded to two equivalent As(1) and four equivalent As(2) atoms to form CrAs6 octahedra that share corners with eight equivalent Fe(1)As6 octahedra and edges with two equivalent Cr(1)As6 octahedra. The corner-sharing octahedral tilt angles range from 52-54°. Fe(1) is bonded to two equivalent As(2) and four equivalent As(1) atoms to form FeAs6 octahedra that share corners with eight equivalent Cr(1)As6 octahedra and edges with two equivalent Fe(1)As6 octahedra. The corner-sharing octahedral tilt angles range from 52-54°. There are two inequivalent As sites. In the first As site, As(1) is bonded in a 3-coordinate geometry to one Cr(1) and two equivalent Fe(1) atoms. In the second As site, As(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_CrFeAs4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.916
_cell_length_b   5.447
_cell_length_c   6.181
_cell_angle_alpha   89.947
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   98.182
_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
  As  As2  1  0.500  0.316  0.871  1.0
  As  As3  1  0.500  0.684  0.129  1.0
  As  As4  1  0.000  0.832  0.644  1.0
  As  As5  1  0.000  0.168  0.356  1.0
[/CIF]
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