The material structure described by KCu3P3(O4F3)2 crystallizes in the monoclinic C2/c space group. K(1) is bonded in a 10-coordinate geometry to two equivalent O(1), two equivalent O(3), two equivalent F(1), and four equivalent F(3) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(1), one O(2), one O(3), one O(4), and two equivalent F(2) atoms to form distorted CuO4F2 octahedra that share  a cornercorner with one Cu(2)O4F2 octahedra, corners with two equivalent Cu(1)O4F2 octahedra,  a cornercorner with one P(1)O2F2 tetrahedra, corners with three equivalent P(2)O3F tetrahedra, and  a faceface with one Cu(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 49-62°. In the second Cu site, Cu(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent F(2) atoms to form distorted CuO4F2 octahedra that share corners with two equivalent Cu(1)O4F2 octahedra, corners with four equivalent P(2)O3F tetrahedra, and faces with two equivalent Cu(1)O4F2 octahedra. The corner-sharing octahedral tilt angles are 49°. There are two inequivalent P sites. In the first P site, P(1) is bonded to two equivalent O(1) and two equivalent F(3) atoms to form PO2F2 tetrahedra that share corners with two equivalent Cu(1)O4F2 octahedra. The corner-sharing octahedral tilt angles are 41°. In the second P site, P(2) is bonded to one O(2), one O(3), one O(4), and one F(1) atom to form PO3F tetrahedra that share corners with two equivalent Cu(2)O4F2 octahedra and corners with three equivalent Cu(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 45-54°. There are four inequivalent O sites. In the first O site, O(2) is bonded in a 3-coordinate geometry to one Cu(1), one Cu(2), and one P(2) atom. In the second O site, O(3) is bonded in a distorted trigonal planar geometry to one K(1), one Cu(1), and one P(2) atom. In the third O site, O(4) is bonded in a 3-coordinate geometry to one Cu(1), one Cu(2), and one P(2) atom. In the fourth O site, O(1) is bonded in a 2-coordinate geometry to one K(1), one Cu(1), and one P(1) atom. There are three inequivalent F sites. In the first F site, F(2) is bonded in a 3-coordinate geometry to one Cu(2) and two equivalent Cu(1) atoms. In the second F site, F(3) is bonded in a single-bond geometry to two equivalent K(1) and one P(1) atom. In the third F site, F(1) is bonded in a single-bond geometry to one K(1) and one P(2) atom. is represented by the CIF file [CIF]
data_KCu3P3(O4F3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.364
_cell_length_b   10.364
_cell_length_c   7.917
_cell_angle_alpha   78.045
_cell_angle_beta   78.045
_cell_angle_gamma   43.106
_symmetry_Int_Tables_number   1
_cell_volume   566.539
_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
  K  K0  1  0.658  0.342  0.250  1.0
  K  K1  1  0.342  0.658  0.750  1.0
  Cu  Cu2  1  0.870  0.805  0.811  1.0
  Cu  Cu3  1  0.195  0.130  0.689  1.0
  Cu  Cu4  1  0.130  0.195  0.189  1.0
  Cu  Cu5  1  0.805  0.870  0.311  1.0
  Cu  Cu6  1  0.500  0.000  0.000  1.0
  Cu  Cu7  1  0.000  0.500  0.500  1.0
  P  P8  1  0.876  0.124  0.750  1.0
  P  P9  1  0.124  0.876  0.250  1.0
  P  P10  1  0.847  0.501  0.910  1.0
  P  P11  1  0.499  0.153  0.590  1.0
  P  P12  1  0.153  0.499  0.090  1.0
  P  P13  1  0.501  0.847  0.410  1.0
  O  O14  1  0.916  0.965  0.705  1.0
  O  O15  1  0.035  0.084  0.795  1.0
  O  O16  1  0.084  0.035  0.295  1.0
  O  O17  1  0.965  0.916  0.205  1.0
  O  O18  1  0.796  0.676  0.934  1.0
  O  O19  1  0.324  0.204  0.566  1.0
  O  O20  1  0.204  0.324  0.066  1.0
  O  O21  1  0.676  0.796  0.434  1.0
  O  O22  1  0.894  0.370  0.072  1.0
  O  O23  1  0.630  0.106  0.428  1.0
  O  O24  1  0.106  0.630  0.928  1.0
  O  O25  1  0.370  0.894  0.572  1.0
  O  O26  1  0.985  0.401  0.750  1.0
  O  O27  1  0.599  0.015  0.750  1.0
  O  O28  1  0.015  0.599  0.250  1.0
  O  O29  1  0.401  0.985  0.250  1.0
  F  F30  1  0.652  0.581  0.868  1.0
  F  F31  1  0.419  0.348  0.632  1.0
  F  F32  1  0.348  0.419  0.132  1.0
  F  F33  1  0.581  0.652  0.368  1.0
  F  F34  1  0.988  0.671  0.572  1.0
  F  F35  1  0.329  0.012  0.928  1.0
  F  F36  1  0.012  0.329  0.428  1.0
  F  F37  1  0.671  0.988  0.072  1.0
  F  F38  1  0.764  0.291  0.602  1.0
  F  F39  1  0.709  0.236  0.898  1.0
  F  F40  1  0.236  0.709  0.398  1.0
  F  F41  1  0.291  0.764  0.102  1.0
[/CIF]
.
The material structure described by KCu3P3(O4F3)2 crystallizes in the monoclinic C2/c space group. K(1) is bonded in a 10-coordinate geometry to two equivalent O(1), two equivalent O(3), two equivalent F(1), and four equivalent F(3) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(1), one O(2), one O(3), one O(4), and two equivalent F(2) atoms to form distorted CuO4F2 octahedra that share  a cornercorner with one Cu(2)O4F2 octahedra, corners with two equivalent Cu(1)O4F2 octahedra,  a cornercorner with one P(1)O2F2 tetrahedra, corners with three equivalent P(2)O3F tetrahedra, and  a faceface with one Cu(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 49-62°. In the second Cu site, Cu(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent F(2) atoms to form distorted CuO4F2 octahedra that share corners with two equivalent Cu(1)O4F2 octahedra, corners with four equivalent P(2)O3F tetrahedra, and faces with two equivalent Cu(1)O4F2 octahedra. The corner-sharing octahedral tilt angles are 49°. There are two inequivalent P sites. In the first P site, P(1) is bonded to two equivalent O(1) and two equivalent F(3) atoms to form PO2F2 tetrahedra that share corners with two equivalent Cu(1)O4F2 octahedra. The corner-sharing octahedral tilt angles are 41°. In the second P site, P(2) is bonded to one O(2), one O(3), one O(4), and one F(1) atom to form PO3F tetrahedra that share corners with two equivalent Cu(2)O4F2 octahedra and corners with three equivalent Cu(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 45-54°. There are four inequivalent O sites. In the first O site, O(2) is bonded in a 3-coordinate geometry to one Cu(1), one Cu(2), and one P(2) atom. In the second O site, O(3) is bonded in a distorted trigonal planar geometry to one K(1), one Cu(1), and one P(2) atom. In the third O site, O(4) is bonded in a 3-coordinate geometry to one Cu(1), one Cu(2), and one P(2) atom. In the fourth O site, O(1) is bonded in a 2-coordinate geometry to one K(1), one Cu(1), and one P(1) atom. There are three inequivalent F sites. In the first F site, F(2) is bonded in a 3-coordinate geometry to one Cu(2) and two equivalent Cu(1) atoms. In the second F site, F(3) is bonded in a single-bond geometry to two equivalent K(1) and one P(1) atom. In the third F site, F(1) is bonded in a single-bond geometry to one K(1) and one P(2) atom. is represented by the CIF file [CIF]
data_KCu3P3(O4F3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.364
_cell_length_b   10.364
_cell_length_c   7.917
_cell_angle_alpha   78.045
_cell_angle_beta   78.045
_cell_angle_gamma   43.106
_symmetry_Int_Tables_number   1
_cell_volume   566.539
_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
  K  K0  1  0.658  0.342  0.250  1.0
  K  K1  1  0.342  0.658  0.750  1.0
  Cu  Cu2  1  0.870  0.805  0.811  1.0
  Cu  Cu3  1  0.195  0.130  0.689  1.0
  Cu  Cu4  1  0.130  0.195  0.189  1.0
  Cu  Cu5  1  0.805  0.870  0.311  1.0
  Cu  Cu6  1  0.500  0.000  0.000  1.0
  Cu  Cu7  1  0.000  0.500  0.500  1.0
  P  P8  1  0.876  0.124  0.750  1.0
  P  P9  1  0.124  0.876  0.250  1.0
  P  P10  1  0.847  0.501  0.910  1.0
  P  P11  1  0.499  0.153  0.590  1.0
  P  P12  1  0.153  0.499  0.090  1.0
  P  P13  1  0.501  0.847  0.410  1.0
  O  O14  1  0.916  0.965  0.705  1.0
  O  O15  1  0.035  0.084  0.795  1.0
  O  O16  1  0.084  0.035  0.295  1.0
  O  O17  1  0.965  0.916  0.205  1.0
  O  O18  1  0.796  0.676  0.934  1.0
  O  O19  1  0.324  0.204  0.566  1.0
  O  O20  1  0.204  0.324  0.066  1.0
  O  O21  1  0.676  0.796  0.434  1.0
  O  O22  1  0.894  0.370  0.072  1.0
  O  O23  1  0.630  0.106  0.428  1.0
  O  O24  1  0.106  0.630  0.928  1.0
  O  O25  1  0.370  0.894  0.572  1.0
  O  O26  1  0.985  0.401  0.750  1.0
  O  O27  1  0.599  0.015  0.750  1.0
  O  O28  1  0.015  0.599  0.250  1.0
  O  O29  1  0.401  0.985  0.250  1.0
  F  F30  1  0.652  0.581  0.868  1.0
  F  F31  1  0.419  0.348  0.632  1.0
  F  F32  1  0.348  0.419  0.132  1.0
  F  F33  1  0.581  0.652  0.368  1.0
  F  F34  1  0.988  0.671  0.572  1.0
  F  F35  1  0.329  0.012  0.928  1.0
  F  F36  1  0.012  0.329  0.428  1.0
  F  F37  1  0.671  0.988  0.072  1.0
  F  F38  1  0.764  0.291  0.602  1.0
  F  F39  1  0.709  0.236  0.898  1.0
  F  F40  1  0.236  0.709  0.398  1.0
  F  F41  1  0.291  0.764  0.102  1.0
[/CIF]
.