The compound described by Ag3PSe4 is Enargite structured and crystallizes in the orthorhombic Pmn2_1 space group. There are two inequivalent Ag sites. In the first Ag site, Ag(1) is bonded to one Se(2), one Se(3), and two equivalent Se(1) atoms to form distorted AgSe4 tetrahedra that share corners with four equivalent Ag(1)Se4 tetrahedra, corners with four equivalent Ag(2)Se4 tetrahedra, and corners with four equivalent P(1)Se4 tetrahedra. In the second Ag site, Ag(2) is bonded to one Se(2), one Se(3), and two equivalent Se(1) atoms to form AgSe4 tetrahedra that share corners with four equivalent P(1)Se4 tetrahedra and corners with eight equivalent Ag(1)Se4 tetrahedra. P(1) is bonded to one Se(2), one Se(3), and two equivalent Se(1) atoms to form PSe4 tetrahedra that share corners with four equivalent Ag(2)Se4 tetrahedra and corners with eight equivalent Ag(1)Se4 tetrahedra. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded to one Ag(2), two equivalent Ag(1), and one P(1) atom to form corner-sharing SeAg3P tetrahedra. In the second Se site, Se(2) is bonded to one Ag(2), two equivalent Ag(1), and one P(1) atom to form corner-sharing SeAg3P tetrahedra. In the third Se site, Se(3) is bonded to one Ag(2), two equivalent Ag(1), and one P(1) atom to form corner-sharing SeAg3P trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ag3PSe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.839
_cell_length_b   7.205
_cell_length_c   8.054
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   396.899
_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
  Ag  Ag0  1  0.023  0.800  0.272  1.0
  Ag  Ag1  1  0.523  0.200  0.228  1.0
  Ag  Ag2  1  0.523  0.200  0.772  1.0
  Ag  Ag3  1  0.023  0.800  0.728  1.0
  Ag  Ag4  1  0.965  0.355  0.000  1.0
  Ag  Ag5  1  0.465  0.645  0.500  1.0
  P  P6  1  0.997  0.310  0.500  1.0
  P  P7  1  0.497  0.690  0.000  1.0
  Se  Se8  1  0.897  0.156  0.726  1.0
  Se  Se9  1  0.397  0.844  0.774  1.0
  Se  Se10  1  0.363  0.408  0.000  1.0
  Se  Se11  1  0.863  0.592  0.500  1.0
  Se  Se12  1  0.397  0.844  0.226  1.0
  Se  Se13  1  0.897  0.156  0.274  1.0
  Se  Se14  1  0.322  0.305  0.500  1.0
  Se  Se15  1  0.822  0.695  0.000  1.0
[/CIF]
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The compound described by Ag3PSe4 is Enargite structured and crystallizes in the orthorhombic Pmn2_1 space group. There are two inequivalent Ag sites. In the first Ag site, Ag(1) is bonded to one Se(2), one Se(3), and two equivalent Se(1) atoms to form distorted AgSe4 tetrahedra that share corners with four equivalent Ag(1)Se4 tetrahedra, corners with four equivalent Ag(2)Se4 tetrahedra, and corners with four equivalent P(1)Se4 tetrahedra. In the second Ag site, Ag(2) is bonded to one Se(2), one Se(3), and two equivalent Se(1) atoms to form AgSe4 tetrahedra that share corners with four equivalent P(1)Se4 tetrahedra and corners with eight equivalent Ag(1)Se4 tetrahedra. P(1) is bonded to one Se(2), one Se(3), and two equivalent Se(1) atoms to form PSe4 tetrahedra that share corners with four equivalent Ag(2)Se4 tetrahedra and corners with eight equivalent Ag(1)Se4 tetrahedra. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded to one Ag(2), two equivalent Ag(1), and one P(1) atom to form corner-sharing SeAg3P tetrahedra. In the second Se site, Se(2) is bonded to one Ag(2), two equivalent Ag(1), and one P(1) atom to form corner-sharing SeAg3P tetrahedra. In the third Se site, Se(3) is bonded to one Ag(2), two equivalent Ag(1), and one P(1) atom to form corner-sharing SeAg3P trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ag3PSe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.839
_cell_length_b   7.205
_cell_length_c   8.054
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   396.899
_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
  Ag  Ag0  1  0.023  0.800  0.272  1.0
  Ag  Ag1  1  0.523  0.200  0.228  1.0
  Ag  Ag2  1  0.523  0.200  0.772  1.0
  Ag  Ag3  1  0.023  0.800  0.728  1.0
  Ag  Ag4  1  0.965  0.355  0.000  1.0
  Ag  Ag5  1  0.465  0.645  0.500  1.0
  P  P6  1  0.997  0.310  0.500  1.0
  P  P7  1  0.497  0.690  0.000  1.0
  Se  Se8  1  0.897  0.156  0.726  1.0
  Se  Se9  1  0.397  0.844  0.774  1.0
  Se  Se10  1  0.363  0.408  0.000  1.0
  Se  Se11  1  0.863  0.592  0.500  1.0
  Se  Se12  1  0.397  0.844  0.226  1.0
  Se  Se13  1  0.897  0.156  0.274  1.0
  Se  Se14  1  0.322  0.305  0.500  1.0
  Se  Se15  1  0.822  0.695  0.000  1.0
[/CIF]
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