The material structure described by Cu3PSe4 is Enargite structured and crystallizes in the orthorhombic Pmn2_1 space group. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one Se(1), one Se(2), and two equivalent Se(3) atoms to form CuSe4 tetrahedra that share corners with four equivalent Cu(1)Se4 tetrahedra, corners with four equivalent Cu(2)Se4 tetrahedra, and corners with four equivalent P(1)Se4 tetrahedra. In the second Cu site, Cu(2) is bonded to one Se(1), one Se(2), and two equivalent Se(3) atoms to form CuSe4 tetrahedra that share corners with four equivalent P(1)Se4 tetrahedra and corners with eight equivalent Cu(1)Se4 tetrahedra. P(1) is bonded to one Se(1), one Se(2), and two equivalent Se(3) atoms to form PSe4 tetrahedra that share corners with four equivalent Cu(2)Se4 tetrahedra and corners with eight equivalent Cu(1)Se4 tetrahedra. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded to one Cu(2), two equivalent Cu(1), and one P(1) atom to form corner-sharing SeCu3P tetrahedra. In the second Se site, Se(2) is bonded to one Cu(2), two equivalent Cu(1), and one P(1) atom to form corner-sharing SeCu3P tetrahedra. In the third Se site, Se(3) is bonded to one Cu(2), two equivalent Cu(1), and one P(1) atom to form corner-sharing SeCu3P tetrahedra. is represented by the CIF card [CIF]
data_Cu3PSe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.371
_cell_length_b   6.666
_cell_length_c   7.673
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   325.849
_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  0.009  0.824  0.254  1.0
  Cu  Cu1  1  0.509  0.176  0.246  1.0
  Cu  Cu2  1  0.509  0.176  0.754  1.0
  Cu  Cu3  1  0.009  0.824  0.746  1.0
  Cu  Cu4  1  0.997  0.346  0.000  1.0
  Cu  Cu5  1  0.497  0.654  0.500  1.0
  P  P6  1  0.500  0.672  0.000  1.0
  P  P7  1  0.000  0.328  0.500  1.0
  Se  Se8  1  0.357  0.321  0.500  1.0
  Se  Se9  1  0.857  0.679  0.000  1.0
  Se  Se10  1  0.875  0.645  0.500  1.0
  Se  Se11  1  0.375  0.355  0.000  1.0
  Se  Se12  1  0.383  0.836  0.242  1.0
  Se  Se13  1  0.883  0.164  0.258  1.0
  Se  Se14  1  0.883  0.164  0.742  1.0
  Se  Se15  1  0.383  0.836  0.758  1.0
[/CIF]
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The material structure described by Cu3PSe4 is Enargite structured and crystallizes in the orthorhombic Pmn2_1 space group. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one Se(1), one Se(2), and two equivalent Se(3) atoms to form CuSe4 tetrahedra that share corners with four equivalent Cu(1)Se4 tetrahedra, corners with four equivalent Cu(2)Se4 tetrahedra, and corners with four equivalent P(1)Se4 tetrahedra. In the second Cu site, Cu(2) is bonded to one Se(1), one Se(2), and two equivalent Se(3) atoms to form CuSe4 tetrahedra that share corners with four equivalent P(1)Se4 tetrahedra and corners with eight equivalent Cu(1)Se4 tetrahedra. P(1) is bonded to one Se(1), one Se(2), and two equivalent Se(3) atoms to form PSe4 tetrahedra that share corners with four equivalent Cu(2)Se4 tetrahedra and corners with eight equivalent Cu(1)Se4 tetrahedra. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded to one Cu(2), two equivalent Cu(1), and one P(1) atom to form corner-sharing SeCu3P tetrahedra. In the second Se site, Se(2) is bonded to one Cu(2), two equivalent Cu(1), and one P(1) atom to form corner-sharing SeCu3P tetrahedra. In the third Se site, Se(3) is bonded to one Cu(2), two equivalent Cu(1), and one P(1) atom to form corner-sharing SeCu3P tetrahedra. is represented by the CIF card [CIF]
data_Cu3PSe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.371
_cell_length_b   6.666
_cell_length_c   7.673
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   325.849
_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  0.009  0.824  0.254  1.0
  Cu  Cu1  1  0.509  0.176  0.246  1.0
  Cu  Cu2  1  0.509  0.176  0.754  1.0
  Cu  Cu3  1  0.009  0.824  0.746  1.0
  Cu  Cu4  1  0.997  0.346  0.000  1.0
  Cu  Cu5  1  0.497  0.654  0.500  1.0
  P  P6  1  0.500  0.672  0.000  1.0
  P  P7  1  0.000  0.328  0.500  1.0
  Se  Se8  1  0.357  0.321  0.500  1.0
  Se  Se9  1  0.857  0.679  0.000  1.0
  Se  Se10  1  0.875  0.645  0.500  1.0
  Se  Se11  1  0.375  0.355  0.000  1.0
  Se  Se12  1  0.383  0.836  0.242  1.0
  Se  Se13  1  0.883  0.164  0.258  1.0
  Se  Se14  1  0.883  0.164  0.742  1.0
  Se  Se15  1  0.383  0.836  0.758  1.0
[/CIF]
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