The material structure described by Cr3CAs crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a 2-coordinate geometry to two equivalent C(1) and three equivalent As(1) atoms. In the second Cr site, Cr(2) is bonded in a distorted bent 150 degrees geometry to two equivalent C(1) and two equivalent As(1) atoms. C(1) is bonded to two equivalent Cr(2) and four equivalent Cr(1) atoms to form a mixture of edge and corner-sharing CCr6 octahedra. The corner-sharing octahedral tilt angles are 24°. As(1) is bonded in a 8-coordinate geometry to two equivalent Cr(2) and six equivalent Cr(1) atoms. is represented by the CIF file [CIF]
data_Cr3AsC
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.338
_cell_length_b   5.338
_cell_length_c   7.466
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   147.599
_symmetry_Int_Tables_number   1
_cell_volume   113.970
_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  0.623  0.377  0.448  1.0
  Cr  Cr1  1  0.377  0.623  0.552  1.0
  Cr  Cr2  1  0.623  0.377  0.052  1.0
  Cr  Cr3  1  0.377  0.623  0.948  1.0
  Cr  Cr4  1  0.961  0.039  0.250  1.0
  Cr  Cr5  1  0.039  0.961  0.750  1.0
  As  As6  1  0.262  0.738  0.250  1.0
  As  As7  1  0.738  0.262  0.750  1.0
  C  C8  1  0.000  0.000  0.500  1.0
  C  C9  1  0.000  0.000  0.000  1.0
[/CIF]
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The material structure described by Cr3CAs crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a 2-coordinate geometry to two equivalent C(1) and three equivalent As(1) atoms. In the second Cr site, Cr(2) is bonded in a distorted bent 150 degrees geometry to two equivalent C(1) and two equivalent As(1) atoms. C(1) is bonded to two equivalent Cr(2) and four equivalent Cr(1) atoms to form a mixture of edge and corner-sharing CCr6 octahedra. The corner-sharing octahedral tilt angles are 24°. As(1) is bonded in a 8-coordinate geometry to two equivalent Cr(2) and six equivalent Cr(1) atoms. is represented by the CIF file [CIF]
data_Cr3AsC
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.338
_cell_length_b   5.338
_cell_length_c   7.466
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   147.599
_symmetry_Int_Tables_number   1
_cell_volume   113.970
_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  0.623  0.377  0.448  1.0
  Cr  Cr1  1  0.377  0.623  0.552  1.0
  Cr  Cr2  1  0.623  0.377  0.052  1.0
  Cr  Cr3  1  0.377  0.623  0.948  1.0
  Cr  Cr4  1  0.961  0.039  0.250  1.0
  Cr  Cr5  1  0.039  0.961  0.750  1.0
  As  As6  1  0.262  0.738  0.250  1.0
  As  As7  1  0.738  0.262  0.750  1.0
  C  C8  1  0.000  0.000  0.500  1.0
  C  C9  1  0.000  0.000  0.000  1.0
[/CIF]
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