The material structure described by CsK2Fe3P4O14Cl crystallizes in the triclinic P-1 space group. Cs(1) is bonded in a 12-coordinate geometry to two equivalent O(6), four equivalent O(1), four equivalent O(7), and two equivalent Cl(1) atoms. K(1) is bonded in a 9-coordinate geometry to one O(5), one O(6), two equivalent O(2), two equivalent O(3), two equivalent O(4), and one Cl(1) atom. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(3), two equivalent O(7), and two equivalent Cl(1) atoms to form distorted FeCl2O4 octahedra that share corners with two equivalent Fe(1)Cl2O4 octahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The corner-sharing octahedra are not tilted. In the second Fe site, Fe(2) is bonded to one O(2), one O(4), one O(6), and two equivalent O(5) atoms to form distorted FeO5 trigonal bipyramids that share corners with two equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and  an edgeedge with one Fe(2)O5 trigonal bipyramid. 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  a cornercorner with one Fe(1)Cl2O4 octahedra,  a cornercorner with one P(2)O4 tetrahedra, and corners with two equivalent Fe(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 22°. 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  a cornercorner with one Fe(1)Cl2O4 octahedra,  a cornercorner with one P(1)O4 tetrahedra, and corners with three equivalent Fe(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 25°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to two equivalent Cs(1), one P(1), and one P(2) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent K(1), one Fe(2), and one P(1) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to two equivalent K(1), one Fe(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to two equivalent K(1), one Fe(2), and one P(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one K(1), two equivalent Fe(2), and one P(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Cs(1), one K(1), one Fe(2), and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to two equivalent Cs(1), one Fe(1), and one P(2) atom. Cl(1) is bonded to two equivalent Cs(1), two equivalent K(1), and two equivalent Fe(1) atoms to form distorted corner-sharing ClCs2K2Fe2 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_CsK2Fe3P4ClO14
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.394
_cell_length_b   7.748
_cell_length_c   9.836
_cell_angle_alpha   80.089
_cell_angle_beta   76.353
_cell_angle_gamma   89.843
_symmetry_Int_Tables_number   1
_cell_volume   393.207
_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
  Cl  Cl0  1  0.000  1.000  0.000  1.0
  Cs  Cs1  1  0.000  0.500  0.000  1.0
  Fe  Fe2  1  0.500  1.000  1.000  1.0
  Fe  Fe3  1  0.830  0.391  0.412  1.0
  Fe  Fe4  1  0.170  0.609  0.589  1.0
  K  K5  1  0.145  0.088  0.671  1.0
  K  K6  1  0.855  0.912  0.329  1.0
  O  O7  1  0.596  0.587  0.807  1.0
  O  O8  1  0.404  0.413  0.193  1.0
  O  O9  1  0.911  0.798  0.620  1.0
  O  O10  1  0.088  0.202  0.380  1.0
  O  O11  1  0.576  0.912  0.807  1.0
  O  O12  1  0.424  0.088  0.193  1.0
  O  O13  1  0.446  0.789  0.609  1.0
  O  O14  1  0.554  0.211  0.392  1.0
  O  O15  1  0.826  0.412  0.622  1.0
  O  O16  1  0.174  0.588  0.378  1.0
  O  O17  1  0.338  0.408  0.691  1.0
  O  O18  1  0.662  0.592  0.309  1.0
  O  O19  1  0.580  0.263  0.873  1.0
  O  O20  1  0.420  0.737  0.127  1.0
  P  P21  1  0.631  0.783  0.705  1.0
  P  P22  1  0.369  0.217  0.294  1.0
  P  P23  1  0.584  0.403  0.746  1.0
  P  P24  1  0.416  0.597  0.254  1.0
[/CIF]
.
The material structure described by CsK2Fe3P4O14Cl crystallizes in the triclinic P-1 space group. Cs(1) is bonded in a 12-coordinate geometry to two equivalent O(6), four equivalent O(1), four equivalent O(7), and two equivalent Cl(1) atoms. K(1) is bonded in a 9-coordinate geometry to one O(5), one O(6), two equivalent O(2), two equivalent O(3), two equivalent O(4), and one Cl(1) atom. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(3), two equivalent O(7), and two equivalent Cl(1) atoms to form distorted FeCl2O4 octahedra that share corners with two equivalent Fe(1)Cl2O4 octahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The corner-sharing octahedra are not tilted. In the second Fe site, Fe(2) is bonded to one O(2), one O(4), one O(6), and two equivalent O(5) atoms to form distorted FeO5 trigonal bipyramids that share corners with two equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and  an edgeedge with one Fe(2)O5 trigonal bipyramid. 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  a cornercorner with one Fe(1)Cl2O4 octahedra,  a cornercorner with one P(2)O4 tetrahedra, and corners with two equivalent Fe(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 22°. 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  a cornercorner with one Fe(1)Cl2O4 octahedra,  a cornercorner with one P(1)O4 tetrahedra, and corners with three equivalent Fe(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 25°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to two equivalent Cs(1), one P(1), and one P(2) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent K(1), one Fe(2), and one P(1) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to two equivalent K(1), one Fe(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to two equivalent K(1), one Fe(2), and one P(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one K(1), two equivalent Fe(2), and one P(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Cs(1), one K(1), one Fe(2), and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to two equivalent Cs(1), one Fe(1), and one P(2) atom. Cl(1) is bonded to two equivalent Cs(1), two equivalent K(1), and two equivalent Fe(1) atoms to form distorted corner-sharing ClCs2K2Fe2 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_CsK2Fe3P4ClO14
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.394
_cell_length_b   7.748
_cell_length_c   9.836
_cell_angle_alpha   80.089
_cell_angle_beta   76.353
_cell_angle_gamma   89.843
_symmetry_Int_Tables_number   1
_cell_volume   393.207
_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
  Cl  Cl0  1  0.000  1.000  0.000  1.0
  Cs  Cs1  1  0.000  0.500  0.000  1.0
  Fe  Fe2  1  0.500  1.000  1.000  1.0
  Fe  Fe3  1  0.830  0.391  0.412  1.0
  Fe  Fe4  1  0.170  0.609  0.589  1.0
  K  K5  1  0.145  0.088  0.671  1.0
  K  K6  1  0.855  0.912  0.329  1.0
  O  O7  1  0.596  0.587  0.807  1.0
  O  O8  1  0.404  0.413  0.193  1.0
  O  O9  1  0.911  0.798  0.620  1.0
  O  O10  1  0.088  0.202  0.380  1.0
  O  O11  1  0.576  0.912  0.807  1.0
  O  O12  1  0.424  0.088  0.193  1.0
  O  O13  1  0.446  0.789  0.609  1.0
  O  O14  1  0.554  0.211  0.392  1.0
  O  O15  1  0.826  0.412  0.622  1.0
  O  O16  1  0.174  0.588  0.378  1.0
  O  O17  1  0.338  0.408  0.691  1.0
  O  O18  1  0.662  0.592  0.309  1.0
  O  O19  1  0.580  0.263  0.873  1.0
  O  O20  1  0.420  0.737  0.127  1.0
  P  P21  1  0.631  0.783  0.705  1.0
  P  P22  1  0.369  0.217  0.294  1.0
  P  P23  1  0.584  0.403  0.746  1.0
  P  P24  1  0.416  0.597  0.254  1.0
[/CIF]
.