The material structure described by KCu2P2H3(O4F)2 crystallizes in the monoclinic C2/m space group. K(1) is bonded to two equivalent O(1), four equivalent O(2), and two equivalent F(1) atoms to form distorted KO6F2 hexagonal bipyramids that share corners with four equivalent P(1)O3F tetrahedra, edges with four equivalent Cu(1)O6 octahedra, and edges with two equivalent P(1)O3F tetrahedra. Cu(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CuO6 octahedra that share corners with four equivalent P(1)O3F tetrahedra, edges with two equivalent K(1)O6F2 hexagonal bipyramids, and edges with two equivalent Cu(1)O6 octahedra. P(1) is bonded to one O(1), two equivalent O(2), and one F(1) atom to form PO3F tetrahedra that share corners with two equivalent K(1)O6F2 hexagonal bipyramids, corners with four equivalent Cu(1)O6 octahedra, and  an edgeedge with one K(1)O6F2 hexagonal bipyramid. The corner-sharing octahedral tilt angles range from 48-57°. There are two inequivalent H sites. In the first H site, H(1) is bonded in a linear geometry to two equivalent O(3) atoms. In the second H site, H(2) is bonded in a single-bond geometry to one O(3) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one K(1), two equivalent Cu(1), and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one K(1), one Cu(1), and one P(1) atom. In the third O site, O(3) is bonded to two equivalent Cu(1), one H(1), and one H(2) atom to form distorted corner-sharing OCu2H2 tetrahedra. F(1) is bonded in a single-bond geometry to one K(1) and one P(1) atom. is represented by the CIF file [CIF]
data_KCu2P2H3(O4F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.625
_cell_length_b   5.625
_cell_length_c   7.980
_cell_angle_alpha   66.585
_cell_angle_beta   66.585
_cell_angle_gamma   70.502
_symmetry_Int_Tables_number   1
_cell_volume   207.935
_cell_formula_units_Z   1
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  0.000  0.000  0.000  1.0
  Cu  Cu1  1  0.500  0.000  0.500  1.0
  Cu  Cu2  1  0.000  0.500  0.500  1.0
  P  P3  1  0.435  0.435  0.760  1.0
  P  P4  1  0.565  0.565  0.240  1.0
  H  H5  1  0.000  0.000  0.500  1.0
  H  H6  1  0.796  0.796  0.706  1.0
  H  H7  1  0.204  0.204  0.294  1.0
  O  O8  1  0.311  0.311  0.687  1.0
  O  O9  1  0.689  0.689  0.313  1.0
  O  O10  1  0.335  0.734  0.728  1.0
  O  O11  1  0.734  0.335  0.728  1.0
  O  O12  1  0.665  0.266  0.272  1.0
  O  O13  1  0.266  0.665  0.272  1.0
  O  O14  1  0.151  0.151  0.434  1.0
  O  O15  1  0.849  0.849  0.566  1.0
  F  F16  1  0.319  0.319  0.993  1.0
  F  F17  1  0.681  0.681  0.007  1.0
[/CIF]
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The material structure described by KCu2P2H3(O4F)2 crystallizes in the monoclinic C2/m space group. K(1) is bonded to two equivalent O(1), four equivalent O(2), and two equivalent F(1) atoms to form distorted KO6F2 hexagonal bipyramids that share corners with four equivalent P(1)O3F tetrahedra, edges with four equivalent Cu(1)O6 octahedra, and edges with two equivalent P(1)O3F tetrahedra. Cu(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CuO6 octahedra that share corners with four equivalent P(1)O3F tetrahedra, edges with two equivalent K(1)O6F2 hexagonal bipyramids, and edges with two equivalent Cu(1)O6 octahedra. P(1) is bonded to one O(1), two equivalent O(2), and one F(1) atom to form PO3F tetrahedra that share corners with two equivalent K(1)O6F2 hexagonal bipyramids, corners with four equivalent Cu(1)O6 octahedra, and  an edgeedge with one K(1)O6F2 hexagonal bipyramid. The corner-sharing octahedral tilt angles range from 48-57°. There are two inequivalent H sites. In the first H site, H(1) is bonded in a linear geometry to two equivalent O(3) atoms. In the second H site, H(2) is bonded in a single-bond geometry to one O(3) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one K(1), two equivalent Cu(1), and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one K(1), one Cu(1), and one P(1) atom. In the third O site, O(3) is bonded to two equivalent Cu(1), one H(1), and one H(2) atom to form distorted corner-sharing OCu2H2 tetrahedra. F(1) is bonded in a single-bond geometry to one K(1) and one P(1) atom. is represented by the CIF file [CIF]
data_KCu2P2H3(O4F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.625
_cell_length_b   5.625
_cell_length_c   7.980
_cell_angle_alpha   66.585
_cell_angle_beta   66.585
_cell_angle_gamma   70.502
_symmetry_Int_Tables_number   1
_cell_volume   207.935
_cell_formula_units_Z   1
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  0.000  0.000  0.000  1.0
  Cu  Cu1  1  0.500  0.000  0.500  1.0
  Cu  Cu2  1  0.000  0.500  0.500  1.0
  P  P3  1  0.435  0.435  0.760  1.0
  P  P4  1  0.565  0.565  0.240  1.0
  H  H5  1  0.000  0.000  0.500  1.0
  H  H6  1  0.796  0.796  0.706  1.0
  H  H7  1  0.204  0.204  0.294  1.0
  O  O8  1  0.311  0.311  0.687  1.0
  O  O9  1  0.689  0.689  0.313  1.0
  O  O10  1  0.335  0.734  0.728  1.0
  O  O11  1  0.734  0.335  0.728  1.0
  O  O12  1  0.665  0.266  0.272  1.0
  O  O13  1  0.266  0.665  0.272  1.0
  O  O14  1  0.151  0.151  0.434  1.0
  O  O15  1  0.849  0.849  0.566  1.0
  F  F16  1  0.319  0.319  0.993  1.0
  F  F17  1  0.681  0.681  0.007  1.0
[/CIF]
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