The material described by Cu3As is beta Cu3Ti structured and crystallizes in the orthorhombic Pmmn space group. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to eight equivalent Cu(2) and four equivalent As(1) atoms to form distorted CuCu8As4 cuboctahedra that share corners with two equivalent Cu(1)Cu8As4 cuboctahedra, corners with eight equivalent Cu(2)Cu8As4 cuboctahedra, corners with eight equivalent As(1)Cu12 cuboctahedra, edges with six equivalent Cu(1)Cu8As4 cuboctahedra, edges with twelve equivalent Cu(2)Cu8As4 cuboctahedra, faces with six equivalent Cu(1)Cu8As4 cuboctahedra, faces with six equivalent As(1)Cu12 cuboctahedra, and faces with eight equivalent Cu(2)Cu8As4 cuboctahedra. In the second Cu site, Cu(2) is bonded to four equivalent Cu(1), four equivalent Cu(2), and four equivalent As(1) atoms to form distorted CuCu8As4 cuboctahedra that share corners with four equivalent Cu(1)Cu8As4 cuboctahedra, corners with four equivalent As(1)Cu12 cuboctahedra, corners with ten equivalent Cu(2)Cu8As4 cuboctahedra, edges with six equivalent Cu(1)Cu8As4 cuboctahedra, edges with six equivalent Cu(2)Cu8As4 cuboctahedra, edges with six equivalent As(1)Cu12 cuboctahedra, faces with four equivalent Cu(1)Cu8As4 cuboctahedra, faces with four equivalent As(1)Cu12 cuboctahedra, and faces with twelve equivalent Cu(2)Cu8As4 cuboctahedra. As(1) is bonded to four equivalent Cu(1) and eight equivalent Cu(2) atoms to form AsCu12 cuboctahedra that share corners with two equivalent As(1)Cu12 cuboctahedra, corners with eight equivalent Cu(1)Cu8As4 cuboctahedra, corners with eight equivalent Cu(2)Cu8As4 cuboctahedra, edges with six equivalent As(1)Cu12 cuboctahedra, edges with twelve equivalent Cu(2)Cu8As4 cuboctahedra, faces with six equivalent Cu(1)Cu8As4 cuboctahedra, faces with six equivalent As(1)Cu12 cuboctahedra, and faces with eight equivalent Cu(2)Cu8As4 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cu3As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.248
_cell_length_b   4.646
_cell_length_c   5.196
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   102.552
_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
  Cu  Cu0  1  0.000  0.002  0.500  1.0
  Cu  Cu1  1  0.500  0.331  0.000  1.0
  Cu  Cu2  1  0.000  0.516  0.254  1.0
  Cu  Cu3  1  0.000  0.516  0.746  1.0
  Cu  Cu4  1  0.500  0.817  0.246  1.0
  Cu  Cu5  1  0.500  0.817  0.754  1.0
  As  As6  1  0.000  0.993  0.000  1.0
  As  As7  1  0.500  0.340  0.500  1.0
[/CIF]
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The material described by Cu3As is beta Cu3Ti structured and crystallizes in the orthorhombic Pmmn space group. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to eight equivalent Cu(2) and four equivalent As(1) atoms to form distorted CuCu8As4 cuboctahedra that share corners with two equivalent Cu(1)Cu8As4 cuboctahedra, corners with eight equivalent Cu(2)Cu8As4 cuboctahedra, corners with eight equivalent As(1)Cu12 cuboctahedra, edges with six equivalent Cu(1)Cu8As4 cuboctahedra, edges with twelve equivalent Cu(2)Cu8As4 cuboctahedra, faces with six equivalent Cu(1)Cu8As4 cuboctahedra, faces with six equivalent As(1)Cu12 cuboctahedra, and faces with eight equivalent Cu(2)Cu8As4 cuboctahedra. In the second Cu site, Cu(2) is bonded to four equivalent Cu(1), four equivalent Cu(2), and four equivalent As(1) atoms to form distorted CuCu8As4 cuboctahedra that share corners with four equivalent Cu(1)Cu8As4 cuboctahedra, corners with four equivalent As(1)Cu12 cuboctahedra, corners with ten equivalent Cu(2)Cu8As4 cuboctahedra, edges with six equivalent Cu(1)Cu8As4 cuboctahedra, edges with six equivalent Cu(2)Cu8As4 cuboctahedra, edges with six equivalent As(1)Cu12 cuboctahedra, faces with four equivalent Cu(1)Cu8As4 cuboctahedra, faces with four equivalent As(1)Cu12 cuboctahedra, and faces with twelve equivalent Cu(2)Cu8As4 cuboctahedra. As(1) is bonded to four equivalent Cu(1) and eight equivalent Cu(2) atoms to form AsCu12 cuboctahedra that share corners with two equivalent As(1)Cu12 cuboctahedra, corners with eight equivalent Cu(1)Cu8As4 cuboctahedra, corners with eight equivalent Cu(2)Cu8As4 cuboctahedra, edges with six equivalent As(1)Cu12 cuboctahedra, edges with twelve equivalent Cu(2)Cu8As4 cuboctahedra, faces with six equivalent Cu(1)Cu8As4 cuboctahedra, faces with six equivalent As(1)Cu12 cuboctahedra, and faces with eight equivalent Cu(2)Cu8As4 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cu3As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.248
_cell_length_b   4.646
_cell_length_c   5.196
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   102.552
_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
  Cu  Cu0  1  0.000  0.002  0.500  1.0
  Cu  Cu1  1  0.500  0.331  0.000  1.0
  Cu  Cu2  1  0.000  0.516  0.254  1.0
  Cu  Cu3  1  0.000  0.516  0.746  1.0
  Cu  Cu4  1  0.500  0.817  0.246  1.0
  Cu  Cu5  1  0.500  0.817  0.754  1.0
  As  As6  1  0.000  0.993  0.000  1.0
  As  As7  1  0.500  0.340  0.500  1.0
[/CIF]
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