The compound described by K3Cu2P4HO14 crystallizes in the triclinic P-1 space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 4-coordinate geometry to two equivalent O(5) and two equivalent O(6) atoms. In the second K site, K(2) is bonded in a 9-coordinate geometry to three equivalent O(2), three equivalent O(3), and three equivalent O(4) atoms. Cu(1) is bonded to one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form CuO5 square pyramids that share corners with two equivalent P(2)O4 tetrahedra and corners with three equivalent P(1)O4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with three equivalent Cu(1)O5 square pyramids and  a cornercorner with one P(2)O4 tetrahedra. In the second P site, P(2) is bonded to one O(1), one O(5), one O(6), and one O(7) atom to form PO4 tetrahedra that share corners with two equivalent Cu(1)O5 square pyramids and  a cornercorner with one P(1)O4 tetrahedra. H(1) is bonded in a linear geometry to two equivalent O(7) atoms. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one P(1) and one P(2) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent K(2), one Cu(1), and one P(1) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to three equivalent K(2), one Cu(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a 1-coordinate geometry to three equivalent K(2), one Cu(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one K(1), one Cu(1), and one P(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one K(1), one Cu(1), and one P(2) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one P(2) and one H(1) atom. is represented by the CIF card [CIF]
data_K3Cu2P4HO14
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.262
_cell_length_b   5.521
_cell_length_c   12.691
_cell_angle_alpha   90.603
_cell_angle_beta   100.440
_cell_angle_gamma   117.173
_symmetry_Int_Tables_number   1
_cell_volume   320.716
_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  0.500  1.0
  K  K1  1  0.797  0.150  0.937  1.0
  K  K2  1  0.203  0.850  0.063  1.0
  Cu  Cu3  1  0.028  0.774  0.780  1.0
  Cu  Cu4  1  0.972  0.226  0.220  1.0
  P  P5  1  0.414  0.469  0.841  1.0
  P  P6  1  0.586  0.531  0.159  1.0
  P  P7  1  0.441  0.710  0.648  1.0
  P  P8  1  0.559  0.290  0.352  1.0
  H  H9  1  0.500  0.500  0.500  1.0
  O  O10  1  0.347  0.438  0.711  1.0
  O  O11  1  0.653  0.562  0.289  1.0
  O  O12  1  0.747  0.625  0.877  1.0
  O  O13  1  0.253  0.375  0.123  1.0
  O  O14  1  0.271  0.638  0.873  1.0
  O  O15  1  0.729  0.362  0.127  1.0
  O  O16  1  0.288  0.187  0.876  1.0
  O  O17  1  0.712  0.813  0.124  1.0
  O  O18  1  0.766  0.888  0.690  1.0
  O  O19  1  0.234  0.112  0.310  1.0
  O  O20  1  0.257  0.843  0.669  1.0
  O  O21  1  0.743  0.157  0.331  1.0
  O  O22  1  0.367  0.606  0.529  1.0
  O  O23  1  0.633  0.394  0.471  1.0
[/CIF]
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The compound described by K3Cu2P4HO14 crystallizes in the triclinic P-1 space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 4-coordinate geometry to two equivalent O(5) and two equivalent O(6) atoms. In the second K site, K(2) is bonded in a 9-coordinate geometry to three equivalent O(2), three equivalent O(3), and three equivalent O(4) atoms. Cu(1) is bonded to one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form CuO5 square pyramids that share corners with two equivalent P(2)O4 tetrahedra and corners with three equivalent P(1)O4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with three equivalent Cu(1)O5 square pyramids and  a cornercorner with one P(2)O4 tetrahedra. In the second P site, P(2) is bonded to one O(1), one O(5), one O(6), and one O(7) atom to form PO4 tetrahedra that share corners with two equivalent Cu(1)O5 square pyramids and  a cornercorner with one P(1)O4 tetrahedra. H(1) is bonded in a linear geometry to two equivalent O(7) atoms. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one P(1) and one P(2) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent K(2), one Cu(1), and one P(1) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to three equivalent K(2), one Cu(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a 1-coordinate geometry to three equivalent K(2), one Cu(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one K(1), one Cu(1), and one P(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one K(1), one Cu(1), and one P(2) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one P(2) and one H(1) atom. is represented by the CIF card [CIF]
data_K3Cu2P4HO14
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.262
_cell_length_b   5.521
_cell_length_c   12.691
_cell_angle_alpha   90.603
_cell_angle_beta   100.440
_cell_angle_gamma   117.173
_symmetry_Int_Tables_number   1
_cell_volume   320.716
_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  0.500  1.0
  K  K1  1  0.797  0.150  0.937  1.0
  K  K2  1  0.203  0.850  0.063  1.0
  Cu  Cu3  1  0.028  0.774  0.780  1.0
  Cu  Cu4  1  0.972  0.226  0.220  1.0
  P  P5  1  0.414  0.469  0.841  1.0
  P  P6  1  0.586  0.531  0.159  1.0
  P  P7  1  0.441  0.710  0.648  1.0
  P  P8  1  0.559  0.290  0.352  1.0
  H  H9  1  0.500  0.500  0.500  1.0
  O  O10  1  0.347  0.438  0.711  1.0
  O  O11  1  0.653  0.562  0.289  1.0
  O  O12  1  0.747  0.625  0.877  1.0
  O  O13  1  0.253  0.375  0.123  1.0
  O  O14  1  0.271  0.638  0.873  1.0
  O  O15  1  0.729  0.362  0.127  1.0
  O  O16  1  0.288  0.187  0.876  1.0
  O  O17  1  0.712  0.813  0.124  1.0
  O  O18  1  0.766  0.888  0.690  1.0
  O  O19  1  0.234  0.112  0.310  1.0
  O  O20  1  0.257  0.843  0.669  1.0
  O  O21  1  0.743  0.157  0.331  1.0
  O  O22  1  0.367  0.606  0.529  1.0
  O  O23  1  0.633  0.394  0.471  1.0
[/CIF]
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