The material structure described by KCuP2Se5 crystallizes in the monoclinic P2_1/c space group. K(1) is bonded in a 9-coordinate geometry to one Se(4), one Se(5), two equivalent Se(2), two equivalent Se(3), and three equivalent Se(1) atoms. Cu(1) is bonded to one Se(2), one Se(3), and two equivalent Se(4) atoms to form CuSe4 tetrahedra that share corners with two equivalent Cu(1)Se4 tetrahedra, corners with two equivalent P(1)PSe3 tetrahedra, and corners with two equivalent P(2)PSe3 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one P(2), one Se(2), one Se(3), and one Se(5) atom to form distorted PPSe3 tetrahedra that share  a cornercorner with one P(2)PSe3 tetrahedra, corners with two equivalent Cu(1)Se4 tetrahedra, and  a cornercorner with one Se(4)KCu2P trigonal pyramid. In the second P site, P(2) is bonded to one P(1), one Se(1), one Se(4), and one Se(5) atom to form distorted PPSe3 tetrahedra that share  a cornercorner with one P(1)PSe3 tetrahedra and corners with two equivalent Cu(1)Se4 tetrahedra. There are five inequivalent Se sites. In the first Se site, Se(1) is bonded in a distorted see-saw-like geometry to three equivalent K(1) and one P(2) atom. In the second Se site, Se(2) is bonded in a 4-coordinate geometry to two equivalent K(1), one Cu(1), and one P(1) atom. In the third Se site, Se(3) is bonded in a 4-coordinate geometry to two equivalent K(1), one Cu(1), and one P(1) atom. In the fourth Se site, Se(4) is bonded to one K(1), two equivalent Cu(1), and one P(2) atom to form distorted SeKCu2P trigonal pyramids that share  a cornercorner with one P(1)PSe3 tetrahedra and corners with two equivalent Se(4)KCu2P trigonal pyramids. In the fifth Se site, Se(5) is bonded in a distorted water-like geometry to one K(1), one P(1), and one P(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_KCuP2Se5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.857
_cell_length_b   10.765
_cell_length_c   13.309
_cell_angle_alpha   59.150
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   966.428
_cell_formula_units_Z   4
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
  K  K0  1  0.626  0.620  0.779  1.0
  K  K1  1  0.374  0.380  0.221  1.0
  K  K2  1  0.874  0.620  0.279  1.0
  K  K3  1  0.126  0.380  0.721  1.0
  Cu  Cu4  1  0.337  0.853  0.331  1.0
  Cu  Cu5  1  0.837  0.147  0.169  1.0
  Cu  Cu6  1  0.163  0.853  0.831  1.0
  Cu  Cu7  1  0.663  0.147  0.669  1.0
  P  P8  1  0.652  0.195  0.922  1.0
  P  P9  1  0.934  0.829  0.457  1.0
  P  P10  1  0.066  0.171  0.543  1.0
  P  P11  1  0.848  0.195  0.422  1.0
  P  P12  1  0.348  0.805  0.078  1.0
  P  P13  1  0.152  0.805  0.578  1.0
  P  P14  1  0.566  0.829  0.957  1.0
  P  P15  1  0.434  0.171  0.043  1.0
  Se  Se16  1  0.690  0.619  0.035  1.0
  Se  Se17  1  0.564  0.305  0.740  1.0
  Se  Se18  1  0.132  0.707  0.039  1.0
  Se  Se19  1  0.468  0.929  0.775  1.0
  Se  Se20  1  0.190  0.381  0.465  1.0
  Se  Se21  1  0.368  0.707  0.539  1.0
  Se  Se22  1  0.310  0.381  0.965  1.0
  Se  Se23  1  0.968  0.071  0.725  1.0
  Se  Se24  1  0.757  0.964  0.992  1.0
  Se  Se25  1  0.257  0.036  0.508  1.0
  Se  Se26  1  0.868  0.293  0.961  1.0
  Se  Se27  1  0.743  0.964  0.492  1.0
  Se  Se28  1  0.064  0.695  0.760  1.0
  Se  Se29  1  0.032  0.929  0.275  1.0
  Se  Se30  1  0.632  0.293  0.461  1.0
  Se  Se31  1  0.436  0.695  0.260  1.0
  Se  Se32  1  0.936  0.305  0.240  1.0
  Se  Se33  1  0.532  0.071  0.225  1.0
  Se  Se34  1  0.243  0.036  0.008  1.0
  Se  Se35  1  0.810  0.619  0.535  1.0
[/CIF]
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The material structure described by KCuP2Se5 crystallizes in the monoclinic P2_1/c space group. K(1) is bonded in a 9-coordinate geometry to one Se(4), one Se(5), two equivalent Se(2), two equivalent Se(3), and three equivalent Se(1) atoms. Cu(1) is bonded to one Se(2), one Se(3), and two equivalent Se(4) atoms to form CuSe4 tetrahedra that share corners with two equivalent Cu(1)Se4 tetrahedra, corners with two equivalent P(1)PSe3 tetrahedra, and corners with two equivalent P(2)PSe3 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one P(2), one Se(2), one Se(3), and one Se(5) atom to form distorted PPSe3 tetrahedra that share  a cornercorner with one P(2)PSe3 tetrahedra, corners with two equivalent Cu(1)Se4 tetrahedra, and  a cornercorner with one Se(4)KCu2P trigonal pyramid. In the second P site, P(2) is bonded to one P(1), one Se(1), one Se(4), and one Se(5) atom to form distorted PPSe3 tetrahedra that share  a cornercorner with one P(1)PSe3 tetrahedra and corners with two equivalent Cu(1)Se4 tetrahedra. There are five inequivalent Se sites. In the first Se site, Se(1) is bonded in a distorted see-saw-like geometry to three equivalent K(1) and one P(2) atom. In the second Se site, Se(2) is bonded in a 4-coordinate geometry to two equivalent K(1), one Cu(1), and one P(1) atom. In the third Se site, Se(3) is bonded in a 4-coordinate geometry to two equivalent K(1), one Cu(1), and one P(1) atom. In the fourth Se site, Se(4) is bonded to one K(1), two equivalent Cu(1), and one P(2) atom to form distorted SeKCu2P trigonal pyramids that share  a cornercorner with one P(1)PSe3 tetrahedra and corners with two equivalent Se(4)KCu2P trigonal pyramids. In the fifth Se site, Se(5) is bonded in a distorted water-like geometry to one K(1), one P(1), and one P(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_KCuP2Se5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.857
_cell_length_b   10.765
_cell_length_c   13.309
_cell_angle_alpha   59.150
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   966.428
_cell_formula_units_Z   4
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
  K  K0  1  0.626  0.620  0.779  1.0
  K  K1  1  0.374  0.380  0.221  1.0
  K  K2  1  0.874  0.620  0.279  1.0
  K  K3  1  0.126  0.380  0.721  1.0
  Cu  Cu4  1  0.337  0.853  0.331  1.0
  Cu  Cu5  1  0.837  0.147  0.169  1.0
  Cu  Cu6  1  0.163  0.853  0.831  1.0
  Cu  Cu7  1  0.663  0.147  0.669  1.0
  P  P8  1  0.652  0.195  0.922  1.0
  P  P9  1  0.934  0.829  0.457  1.0
  P  P10  1  0.066  0.171  0.543  1.0
  P  P11  1  0.848  0.195  0.422  1.0
  P  P12  1  0.348  0.805  0.078  1.0
  P  P13  1  0.152  0.805  0.578  1.0
  P  P14  1  0.566  0.829  0.957  1.0
  P  P15  1  0.434  0.171  0.043  1.0
  Se  Se16  1  0.690  0.619  0.035  1.0
  Se  Se17  1  0.564  0.305  0.740  1.0
  Se  Se18  1  0.132  0.707  0.039  1.0
  Se  Se19  1  0.468  0.929  0.775  1.0
  Se  Se20  1  0.190  0.381  0.465  1.0
  Se  Se21  1  0.368  0.707  0.539  1.0
  Se  Se22  1  0.310  0.381  0.965  1.0
  Se  Se23  1  0.968  0.071  0.725  1.0
  Se  Se24  1  0.757  0.964  0.992  1.0
  Se  Se25  1  0.257  0.036  0.508  1.0
  Se  Se26  1  0.868  0.293  0.961  1.0
  Se  Se27  1  0.743  0.964  0.492  1.0
  Se  Se28  1  0.064  0.695  0.760  1.0
  Se  Se29  1  0.032  0.929  0.275  1.0
  Se  Se30  1  0.632  0.293  0.461  1.0
  Se  Se31  1  0.436  0.695  0.260  1.0
  Se  Se32  1  0.936  0.305  0.240  1.0
  Se  Se33  1  0.532  0.071  0.225  1.0
  Se  Se34  1  0.243  0.036  0.008  1.0
  Se  Se35  1  0.810  0.619  0.535  1.0
[/CIF]
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