The material structure described by CrFe3As4 is Modderite-derived structured and crystallizes in the monoclinic Pm space group. Cr(1) is bonded in a 6-coordinate geometry to one As(1), one As(2), two equivalent As(3), and two equivalent As(4) atoms. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 6-coordinate geometry to one As(1), one As(2), two equivalent As(3), and two equivalent As(4) atoms. In the second Fe site, Fe(2) is bonded in a 6-coordinate geometry to one As(3), one As(4), two equivalent As(1), and two equivalent As(2) atoms. In the third Fe site, Fe(3) is bonded to one As(3), one As(4), two equivalent As(1), and two equivalent As(2) atoms to form distorted edge-sharing FeAs6 octahedra. There are four inequivalent As sites. In the first As site, As(1) is bonded in a 6-coordinate geometry to one Cr(1), one Fe(1), two equivalent Fe(2), and two equivalent Fe(3) atoms. In the second As site, As(2) is bonded in a 6-coordinate geometry to one Cr(1), one Fe(1), two equivalent Fe(2), and two equivalent Fe(3) atoms. In the third As site, As(3) is bonded in a 6-coordinate geometry to two equivalent Cr(1), one Fe(2), one Fe(3), and two equivalent Fe(1) atoms. In the fourth As site, As(4) is bonded in a 6-coordinate geometry to two equivalent Cr(1), one Fe(2), one Fe(3), and two equivalent Fe(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_CrFe3As4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.454
_cell_length_b   5.384
_cell_length_c   6.038
_cell_angle_alpha   90.076
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   112.283
_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  0.750  0.497  0.702  1.0
  Fe  Fe1  1  0.750  0.004  0.793  1.0
  Fe  Fe2  1  0.250  0.503  0.306  1.0
  Fe  Fe3  1  0.250  0.003  0.202  1.0
  As  As4  1  0.750  0.292  0.087  1.0
  As  As5  1  0.750  0.806  0.411  1.0
  As  As6  1  0.250  0.707  0.923  1.0
  As  As7  1  0.250  0.188  0.575  1.0
[/CIF]
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The material structure described by CrFe3As4 is Modderite-derived structured and crystallizes in the monoclinic Pm space group. Cr(1) is bonded in a 6-coordinate geometry to one As(1), one As(2), two equivalent As(3), and two equivalent As(4) atoms. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 6-coordinate geometry to one As(1), one As(2), two equivalent As(3), and two equivalent As(4) atoms. In the second Fe site, Fe(2) is bonded in a 6-coordinate geometry to one As(3), one As(4), two equivalent As(1), and two equivalent As(2) atoms. In the third Fe site, Fe(3) is bonded to one As(3), one As(4), two equivalent As(1), and two equivalent As(2) atoms to form distorted edge-sharing FeAs6 octahedra. There are four inequivalent As sites. In the first As site, As(1) is bonded in a 6-coordinate geometry to one Cr(1), one Fe(1), two equivalent Fe(2), and two equivalent Fe(3) atoms. In the second As site, As(2) is bonded in a 6-coordinate geometry to one Cr(1), one Fe(1), two equivalent Fe(2), and two equivalent Fe(3) atoms. In the third As site, As(3) is bonded in a 6-coordinate geometry to two equivalent Cr(1), one Fe(2), one Fe(3), and two equivalent Fe(1) atoms. In the fourth As site, As(4) is bonded in a 6-coordinate geometry to two equivalent Cr(1), one Fe(2), one Fe(3), and two equivalent Fe(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_CrFe3As4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.454
_cell_length_b   5.384
_cell_length_c   6.038
_cell_angle_alpha   90.076
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   112.283
_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  0.750  0.497  0.702  1.0
  Fe  Fe1  1  0.750  0.004  0.793  1.0
  Fe  Fe2  1  0.250  0.503  0.306  1.0
  Fe  Fe3  1  0.250  0.003  0.202  1.0
  As  As4  1  0.750  0.292  0.087  1.0
  As  As5  1  0.750  0.806  0.411  1.0
  As  As6  1  0.250  0.707  0.923  1.0
  As  As7  1  0.250  0.188  0.575  1.0
[/CIF]
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