The material structure described by KFe3(PO6)2 crystallizes in the orthorhombic Pmc2_1 space group. K(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(4), and four equivalent O(7) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form FeO6 octahedra that share corners with two equivalent Fe(2)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-56°. In the second Fe site, Fe(2) is bonded to one O(5), one O(6), one O(8), one O(9), and two equivalent O(7) atoms to form FeO6 octahedra that share corners with four equivalent Fe(1)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 49-56°. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(3), and two equivalent O(7) atoms to form PO4 tetrahedra that share corners with two equivalent Fe(2)O6 octahedra and corners with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-54°. In the second P site, P(2) is bonded to one O(8), one O(9), and two equivalent O(4) atoms to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra and corners with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-56°. There are nine inequivalent O sites. In the first O site, O(8) is bonded in a distorted bent 120 degrees geometry to one Fe(2) and one P(2) atom. In the second O site, O(9) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(2) atom. In the third O site, O(1) is bonded in a distorted single-bond geometry to one K(1) and one Fe(1) atom. In the fourth O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent Fe(1) and one P(1) atom. In the fifth O site, O(3) is bonded in a distorted trigonal planar geometry to two equivalent Fe(1) and one P(1) atom. In the sixth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one K(1), one Fe(1), and one P(2) atom. In the seventh O site, O(5) is bonded in a distorted trigonal planar geometry to one Fe(2) and two equivalent Fe(1) atoms. In the eighth O site, O(6) is bonded in a distorted trigonal planar geometry to one Fe(2) and two equivalent Fe(1) atoms. In the ninth O site, O(7) is bonded in a distorted bent 150 degrees geometry to two equivalent K(1), one Fe(2), and one P(1) atom. is represented by the CIF card [CIF]
data_KFe3(PO6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.380
_cell_length_b   7.418
_cell_length_c   10.062
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   476.207
_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  0.500  0.532  0.033  1.0
  K  K1  1  0.500  0.468  0.533  1.0
  Fe  Fe2  1  0.238  0.962  0.495  1.0
  Fe  Fe3  1  0.762  0.962  0.495  1.0
  Fe  Fe4  1  0.762  0.038  0.995  1.0
  Fe  Fe5  1  0.238  0.038  0.995  1.0
  Fe  Fe6  1  0.000  0.301  0.264  1.0
  Fe  Fe7  1  0.000  0.699  0.764  1.0
  P  P8  1  0.500  0.182  0.258  1.0
  P  P9  1  0.500  0.818  0.758  1.0
  P  P10  1  0.000  0.309  0.580  1.0
  P  P11  1  0.000  0.691  0.080  1.0
  O  O12  1  0.280  0.754  0.422  1.0
  O  O13  1  0.720  0.754  0.422  1.0
  O  O14  1  0.720  0.246  0.922  1.0
  O  O15  1  0.280  0.246  0.922  1.0
  O  O16  1  0.500  0.929  0.625  1.0
  O  O17  1  0.500  0.071  0.125  1.0
  O  O18  1  0.500  0.058  0.385  1.0
  O  O19  1  0.500  0.942  0.885  1.0
  O  O20  1  0.201  0.188  0.591  1.0
  O  O21  1  0.799  0.188  0.591  1.0
  O  O22  1  0.799  0.812  0.091  1.0
  O  O23  1  0.201  0.812  0.091  1.0
  O  O24  1  0.000  0.046  0.378  1.0
  O  O25  1  0.000  0.954  0.878  1.0
  O  O26  1  0.000  0.855  0.600  1.0
  O  O27  1  0.000  0.145  0.100  1.0
  O  O28  1  0.306  0.304  0.263  1.0
  O  O29  1  0.694  0.304  0.263  1.0
  O  O30  1  0.694  0.696  0.763  1.0
  O  O31  1  0.306  0.696  0.763  1.0
  O  O32  1  0.000  0.406  0.444  1.0
  O  O33  1  0.000  0.594  0.944  1.0
  O  O34  1  0.000  0.449  0.689  1.0
  O  O35  1  0.000  0.551  0.189  1.0
[/CIF]
.
The material structure described by KFe3(PO6)2 crystallizes in the orthorhombic Pmc2_1 space group. K(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(4), and four equivalent O(7) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form FeO6 octahedra that share corners with two equivalent Fe(2)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-56°. In the second Fe site, Fe(2) is bonded to one O(5), one O(6), one O(8), one O(9), and two equivalent O(7) atoms to form FeO6 octahedra that share corners with four equivalent Fe(1)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 49-56°. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(3), and two equivalent O(7) atoms to form PO4 tetrahedra that share corners with two equivalent Fe(2)O6 octahedra and corners with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-54°. In the second P site, P(2) is bonded to one O(8), one O(9), and two equivalent O(4) atoms to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra and corners with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-56°. There are nine inequivalent O sites. In the first O site, O(8) is bonded in a distorted bent 120 degrees geometry to one Fe(2) and one P(2) atom. In the second O site, O(9) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(2) atom. In the third O site, O(1) is bonded in a distorted single-bond geometry to one K(1) and one Fe(1) atom. In the fourth O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent Fe(1) and one P(1) atom. In the fifth O site, O(3) is bonded in a distorted trigonal planar geometry to two equivalent Fe(1) and one P(1) atom. In the sixth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one K(1), one Fe(1), and one P(2) atom. In the seventh O site, O(5) is bonded in a distorted trigonal planar geometry to one Fe(2) and two equivalent Fe(1) atoms. In the eighth O site, O(6) is bonded in a distorted trigonal planar geometry to one Fe(2) and two equivalent Fe(1) atoms. In the ninth O site, O(7) is bonded in a distorted bent 150 degrees geometry to two equivalent K(1), one Fe(2), and one P(1) atom. is represented by the CIF card [CIF]
data_KFe3(PO6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.380
_cell_length_b   7.418
_cell_length_c   10.062
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   476.207
_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  0.500  0.532  0.033  1.0
  K  K1  1  0.500  0.468  0.533  1.0
  Fe  Fe2  1  0.238  0.962  0.495  1.0
  Fe  Fe3  1  0.762  0.962  0.495  1.0
  Fe  Fe4  1  0.762  0.038  0.995  1.0
  Fe  Fe5  1  0.238  0.038  0.995  1.0
  Fe  Fe6  1  0.000  0.301  0.264  1.0
  Fe  Fe7  1  0.000  0.699  0.764  1.0
  P  P8  1  0.500  0.182  0.258  1.0
  P  P9  1  0.500  0.818  0.758  1.0
  P  P10  1  0.000  0.309  0.580  1.0
  P  P11  1  0.000  0.691  0.080  1.0
  O  O12  1  0.280  0.754  0.422  1.0
  O  O13  1  0.720  0.754  0.422  1.0
  O  O14  1  0.720  0.246  0.922  1.0
  O  O15  1  0.280  0.246  0.922  1.0
  O  O16  1  0.500  0.929  0.625  1.0
  O  O17  1  0.500  0.071  0.125  1.0
  O  O18  1  0.500  0.058  0.385  1.0
  O  O19  1  0.500  0.942  0.885  1.0
  O  O20  1  0.201  0.188  0.591  1.0
  O  O21  1  0.799  0.188  0.591  1.0
  O  O22  1  0.799  0.812  0.091  1.0
  O  O23  1  0.201  0.812  0.091  1.0
  O  O24  1  0.000  0.046  0.378  1.0
  O  O25  1  0.000  0.954  0.878  1.0
  O  O26  1  0.000  0.855  0.600  1.0
  O  O27  1  0.000  0.145  0.100  1.0
  O  O28  1  0.306  0.304  0.263  1.0
  O  O29  1  0.694  0.304  0.263  1.0
  O  O30  1  0.694  0.696  0.763  1.0
  O  O31  1  0.306  0.696  0.763  1.0
  O  O32  1  0.000  0.406  0.444  1.0
  O  O33  1  0.000  0.594  0.944  1.0
  O  O34  1  0.000  0.449  0.689  1.0
  O  O35  1  0.000  0.551  0.189  1.0
[/CIF]
.