The material structure described by Cr3FeAs4 is Modderite-derived structured and crystallizes in the monoclinic Pm space group. There are three inequivalent Cr sites. In the first Cr site, 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. In the second Cr site, Cr(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 Cr site, Cr(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 CrAs6 octahedra. 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. There are four inequivalent As sites. In the first As site, As(1) is bonded in a 6-coordinate geometry to one Cr(1), two equivalent Cr(2), two equivalent Cr(3), and one Fe(1) atom. In the second As site, As(2) is bonded in a 6-coordinate geometry to one Cr(1), two equivalent Cr(2), two equivalent Cr(3), and one Fe(1) atom. In the third As site, As(3) is bonded in a 6-coordinate geometry to one Cr(2), one Cr(3), two equivalent Cr(1), and two equivalent Fe(1) atoms. In the fourth As site, As(4) is bonded in a 6-coordinate geometry to one Cr(2), one Cr(3), two equivalent Cr(1), and two equivalent Fe(1) atoms. is represented by the CIF file [CIF]
data_Cr3FeAs4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.391
_cell_length_b   5.609
_cell_length_c   6.173
_cell_angle_alpha   90.176
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   117.437
_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  0.995  0.801  1.0
  Cr  Cr1  1  0.250  0.504  0.302  1.0
  Cr  Cr2  1  0.250  0.003  0.198  1.0
  Fe  Fe3  1  0.750  0.497  0.697  1.0
  As  As4  1  0.750  0.300  0.074  1.0
  As  As5  1  0.750  0.799  0.426  1.0
  As  As6  1  0.250  0.698  0.923  1.0
  As  As7  1  0.250  0.205  0.579  1.0
[/CIF]
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The material structure described by Cr3FeAs4 is Modderite-derived structured and crystallizes in the monoclinic Pm space group. There are three inequivalent Cr sites. In the first Cr site, 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. In the second Cr site, Cr(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 Cr site, Cr(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 CrAs6 octahedra. 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. There are four inequivalent As sites. In the first As site, As(1) is bonded in a 6-coordinate geometry to one Cr(1), two equivalent Cr(2), two equivalent Cr(3), and one Fe(1) atom. In the second As site, As(2) is bonded in a 6-coordinate geometry to one Cr(1), two equivalent Cr(2), two equivalent Cr(3), and one Fe(1) atom. In the third As site, As(3) is bonded in a 6-coordinate geometry to one Cr(2), one Cr(3), two equivalent Cr(1), and two equivalent Fe(1) atoms. In the fourth As site, As(4) is bonded in a 6-coordinate geometry to one Cr(2), one Cr(3), two equivalent Cr(1), and two equivalent Fe(1) atoms. is represented by the CIF file [CIF]
data_Cr3FeAs4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.391
_cell_length_b   5.609
_cell_length_c   6.173
_cell_angle_alpha   90.176
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   117.437
_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  0.995  0.801  1.0
  Cr  Cr1  1  0.250  0.504  0.302  1.0
  Cr  Cr2  1  0.250  0.003  0.198  1.0
  Fe  Fe3  1  0.750  0.497  0.697  1.0
  As  As4  1  0.750  0.300  0.074  1.0
  As  As5  1  0.750  0.799  0.426  1.0
  As  As6  1  0.250  0.698  0.923  1.0
  As  As7  1  0.250  0.205  0.579  1.0
[/CIF]
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