The material described by Cr2AsSe is Caswellsilverite-like structured and crystallizes in the hexagonal P-6m2 space group. Cr(1) is bonded to three equivalent As(1) and three equivalent Se(1) atoms to form a mixture of corner, edge, and face-sharing CrAs3Se3 octahedra. The corner-sharing octahedral tilt angles range from 47-49°. As(1) is bonded in a 6-coordinate geometry to six equivalent Cr(1) atoms. Se(1) is bonded to six equivalent Cr(1) atoms to form distorted edge-sharing SeCr6 pentagonal pyramids. is represented by the CIF file [CIF]
data_Cr2AsSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.766
_cell_length_b   3.766
_cell_length_c   6.234
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   76.582
_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  0.000  0.000  0.992  1.0
  Cr  Cr1  1  0.000  0.000  0.508  1.0
  As  As2  1  0.667  0.333  0.750  1.0
  Se  Se3  1  0.333  0.667  0.250  1.0
[/CIF]
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The material described by Cr2AsSe is Caswellsilverite-like structured and crystallizes in the hexagonal P-6m2 space group. Cr(1) is bonded to three equivalent As(1) and three equivalent Se(1) atoms to form a mixture of corner, edge, and face-sharing CrAs3Se3 octahedra. The corner-sharing octahedral tilt angles range from 47-49°. As(1) is bonded in a 6-coordinate geometry to six equivalent Cr(1) atoms. Se(1) is bonded to six equivalent Cr(1) atoms to form distorted edge-sharing SeCr6 pentagonal pyramids. is represented by the CIF file [CIF]
data_Cr2AsSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.766
_cell_length_b   3.766
_cell_length_c   6.234
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   76.582
_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  0.000  0.000  0.992  1.0
  Cr  Cr1  1  0.000  0.000  0.508  1.0
  As  As2  1  0.667  0.333  0.750  1.0
  Se  Se3  1  0.333  0.667  0.250  1.0
[/CIF]
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