The crystal structure described by K2FeP2H3(O4F)2 crystallizes in the monoclinic P2_1 space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 7-coordinate geometry to one O(2), one O(4), one O(5), one O(7), one O(8), and two equivalent F(2) atoms. In the second K site, K(2) is bonded in a 7-coordinate geometry to one O(1), one O(3), one O(6), one O(7), one O(8), and two equivalent F(1) atoms. Fe(1) is bonded to one O(1), one O(2), one O(5), one O(6), one F(1), and one F(2) atom to form FeO4F2 octahedra that share corners with two equivalent P(1)O4 tetrahedra and corners with two equivalent P(2)O4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(3), one O(5), and one O(7) atom to form PO4 tetrahedra that share corners with two equivalent Fe(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 44-46°. In the second P site, P(2) is bonded to one O(2), one O(4), one O(6), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Fe(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 42-45°. There are three inequivalent H sites. In the first H site, H(1) is bonded in a distorted single-bond geometry to one O(3) and one F(1) atom. In the second H site, H(2) is bonded in a distorted single-bond geometry to one O(4) and one F(2) atom. In the third H site, H(3) is bonded in a linear geometry to one O(7) and one O(8) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one K(2), one Fe(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 Fe(1), and one P(2) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one K(2), one P(1), and one H(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one K(1), one P(2), and one H(2) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one K(1), one Fe(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one K(2), one Fe(1), and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted bent 120 degrees geometry to one K(1), one K(2), one P(1), and one H(3) atom. In the eighth O site, O(8) is bonded in a distorted bent 120 degrees geometry to one K(1), one K(2), one P(2), and one H(3) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a 4-coordinate geometry to two equivalent K(2), one Fe(1), and one H(1) atom. In the second F site, F(2) is bonded in a 4-coordinate geometry to two equivalent K(1), one Fe(1), and one H(2) atom. is represented by the CIF card [CIF]
data_K2FeP2H3(O4F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.858
_cell_length_b   8.455
_cell_length_c   11.037
_cell_angle_alpha   90.000
_cell_angle_beta   93.697
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   452.339
_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  0.510  0.397  0.830  1.0
  K  K1  1  0.490  0.897  0.670  1.0
  K  K2  1  0.497  0.605  0.167  1.0
  K  K3  1  0.503  0.105  0.333  1.0
  Fe  Fe4  1  0.499  0.498  0.500  1.0
  Fe  Fe5  1  0.501  0.998  1.000  1.0
  P  P6  1  0.983  0.737  0.415  1.0
  P  P7  1  0.017  0.237  0.085  1.0
  P  P8  1  0.016  0.257  0.583  1.0
  P  P9  1  0.984  0.757  0.917  1.0
  H  H10  1  0.947  0.843  0.230  1.0
  H  H11  1  0.053  0.343  0.270  1.0
  H  H12  1  0.049  0.157  0.769  1.0
  H  H13  1  0.951  0.657  0.731  1.0
  H  H14  1  0.981  0.987  0.497  1.0
  H  H15  1  0.019  0.487  0.003  1.0
  O  O16  1  0.763  0.610  0.392  1.0
  O  O17  1  0.237  0.110  0.108  1.0
  O  O18  1  0.237  0.386  0.605  1.0
  O  O19  1  0.763  0.886  0.895  1.0
  O  O20  1  0.092  0.791  0.287  1.0
  O  O21  1  0.908  0.291  0.213  1.0
  O  O22  1  0.907  0.211  0.713  1.0
  O  O23  1  0.093  0.711  0.787  1.0
  O  O24  1  0.242  0.690  0.491  1.0
  O  O25  1  0.758  0.190  0.009  1.0
  O  O26  1  0.755  0.310  0.508  1.0
  O  O27  1  0.245  0.810  0.992  1.0
  O  O28  1  0.842  0.886  0.471  1.0
  O  O29  1  0.158  0.386  0.029  1.0
  O  O30  1  0.143  0.107  0.528  1.0
  O  O31  1  0.857  0.607  0.972  1.0
  F  F32  1  0.318  0.409  0.348  1.0
  F  F33  1  0.682  0.909  0.152  1.0
  F  F34  1  0.678  0.593  0.650  1.0
  F  F35  1  0.322  0.093  0.850  1.0
[/CIF]
.
The crystal structure described by K2FeP2H3(O4F)2 crystallizes in the monoclinic P2_1 space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 7-coordinate geometry to one O(2), one O(4), one O(5), one O(7), one O(8), and two equivalent F(2) atoms. In the second K site, K(2) is bonded in a 7-coordinate geometry to one O(1), one O(3), one O(6), one O(7), one O(8), and two equivalent F(1) atoms. Fe(1) is bonded to one O(1), one O(2), one O(5), one O(6), one F(1), and one F(2) atom to form FeO4F2 octahedra that share corners with two equivalent P(1)O4 tetrahedra and corners with two equivalent P(2)O4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(3), one O(5), and one O(7) atom to form PO4 tetrahedra that share corners with two equivalent Fe(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 44-46°. In the second P site, P(2) is bonded to one O(2), one O(4), one O(6), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Fe(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 42-45°. There are three inequivalent H sites. In the first H site, H(1) is bonded in a distorted single-bond geometry to one O(3) and one F(1) atom. In the second H site, H(2) is bonded in a distorted single-bond geometry to one O(4) and one F(2) atom. In the third H site, H(3) is bonded in a linear geometry to one O(7) and one O(8) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one K(2), one Fe(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 Fe(1), and one P(2) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one K(2), one P(1), and one H(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one K(1), one P(2), and one H(2) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one K(1), one Fe(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one K(2), one Fe(1), and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted bent 120 degrees geometry to one K(1), one K(2), one P(1), and one H(3) atom. In the eighth O site, O(8) is bonded in a distorted bent 120 degrees geometry to one K(1), one K(2), one P(2), and one H(3) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a 4-coordinate geometry to two equivalent K(2), one Fe(1), and one H(1) atom. In the second F site, F(2) is bonded in a 4-coordinate geometry to two equivalent K(1), one Fe(1), and one H(2) atom. is represented by the CIF card [CIF]
data_K2FeP2H3(O4F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.858
_cell_length_b   8.455
_cell_length_c   11.037
_cell_angle_alpha   90.000
_cell_angle_beta   93.697
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   452.339
_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  0.510  0.397  0.830  1.0
  K  K1  1  0.490  0.897  0.670  1.0
  K  K2  1  0.497  0.605  0.167  1.0
  K  K3  1  0.503  0.105  0.333  1.0
  Fe  Fe4  1  0.499  0.498  0.500  1.0
  Fe  Fe5  1  0.501  0.998  1.000  1.0
  P  P6  1  0.983  0.737  0.415  1.0
  P  P7  1  0.017  0.237  0.085  1.0
  P  P8  1  0.016  0.257  0.583  1.0
  P  P9  1  0.984  0.757  0.917  1.0
  H  H10  1  0.947  0.843  0.230  1.0
  H  H11  1  0.053  0.343  0.270  1.0
  H  H12  1  0.049  0.157  0.769  1.0
  H  H13  1  0.951  0.657  0.731  1.0
  H  H14  1  0.981  0.987  0.497  1.0
  H  H15  1  0.019  0.487  0.003  1.0
  O  O16  1  0.763  0.610  0.392  1.0
  O  O17  1  0.237  0.110  0.108  1.0
  O  O18  1  0.237  0.386  0.605  1.0
  O  O19  1  0.763  0.886  0.895  1.0
  O  O20  1  0.092  0.791  0.287  1.0
  O  O21  1  0.908  0.291  0.213  1.0
  O  O22  1  0.907  0.211  0.713  1.0
  O  O23  1  0.093  0.711  0.787  1.0
  O  O24  1  0.242  0.690  0.491  1.0
  O  O25  1  0.758  0.190  0.009  1.0
  O  O26  1  0.755  0.310  0.508  1.0
  O  O27  1  0.245  0.810  0.992  1.0
  O  O28  1  0.842  0.886  0.471  1.0
  O  O29  1  0.158  0.386  0.029  1.0
  O  O30  1  0.143  0.107  0.528  1.0
  O  O31  1  0.857  0.607  0.972  1.0
  F  F32  1  0.318  0.409  0.348  1.0
  F  F33  1  0.682  0.909  0.152  1.0
  F  F34  1  0.678  0.593  0.650  1.0
  F  F35  1  0.322  0.093  0.850  1.0
[/CIF]
.