The material described by CsFe3P3O14 crystallizes in the monoclinic C2/c space group. Cs(1) is bonded in a 10-coordinate geometry to two equivalent O(2), two equivalent O(3), two equivalent O(4), two equivalent O(5), and two equivalent O(7) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(4), two equivalent O(6), and two equivalent O(7) atoms to form FeO6 octahedra that share corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent Fe(2)O5 trigonal bipyramids, and  an edgeedge with one P(1)O4 tetrahedra. In the second Fe site, Fe(2) is bonded to one O(1), one O(2), one O(3), one O(5), and one O(6) atom to form FeO5 trigonal bipyramids that share  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with three equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are two inequivalent P sites. In the first P site, P(1) is bonded to two equivalent O(3) and two equivalent O(6) atoms to form PO4 tetrahedra that share corners with four equivalent Fe(2)O5 trigonal bipyramids and  an edgeedge with one Fe(1)O6 octahedra. In the second P site, P(2) is bonded to one O(1), one O(2), one O(5), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra and corners with three equivalent Fe(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 46°. There are seven inequivalent O sites. In the first O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Cs(1), one Fe(2), and one P(2) atom. In the second O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Cs(1), one Fe(2), and one P(1) atom. In the third O site, O(4) is bonded in a distorted single-bond geometry to one Cs(1) and one Fe(1) atom. In the fourth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Cs(1), one Fe(2), and one P(2) atom. In the fifth O site, O(6) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(2), and one P(1) atom. In the sixth O site, O(7) is bonded in a 2-coordinate geometry to one Cs(1), one Fe(1), and one P(2) atom. In the seventh O site, O(1) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(2) atom. is represented by the CIF card [CIF]
data_CsFe3P3O14
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.623
_cell_length_b   8.623
_cell_length_c   9.141
_cell_angle_alpha   76.313
_cell_angle_beta   76.313
_cell_angle_gamma   78.025
_symmetry_Int_Tables_number   1
_cell_volume   633.306
_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
  Cs  Cs0  1  0.356  0.644  0.750  1.0
  Cs  Cs1  1  0.644  0.356  0.250  1.0
  Fe  Fe2  1  0.734  0.266  0.750  1.0
  Fe  Fe3  1  0.266  0.734  0.250  1.0
  Fe  Fe4  1  0.746  0.895  0.573  1.0
  Fe  Fe5  1  0.105  0.254  0.927  1.0
  Fe  Fe6  1  0.254  0.105  0.427  1.0
  Fe  Fe7  1  0.895  0.746  0.073  1.0
  P  P8  1  0.991  0.009  0.750  1.0
  P  P9  1  0.009  0.991  0.250  1.0
  P  P10  1  0.425  0.159  0.676  1.0
  P  P11  1  0.841  0.575  0.824  1.0
  P  P12  1  0.575  0.841  0.324  1.0
  P  P13  1  0.159  0.425  0.176  1.0
  O  O14  1  0.864  0.707  0.678  1.0
  O  O15  1  0.293  0.136  0.822  1.0
  O  O16  1  0.136  0.293  0.322  1.0
  O  O17  1  0.707  0.864  0.178  1.0
  O  O18  1  0.652  0.772  0.468  1.0
  O  O19  1  0.228  0.348  0.032  1.0
  O  O20  1  0.348  0.228  0.532  1.0
  O  O21  1  0.772  0.652  0.968  1.0
  O  O22  1  0.136  0.989  0.617  1.0
  O  O23  1  0.011  0.864  0.883  1.0
  O  O24  1  0.864  0.011  0.383  1.0
  O  O25  1  0.989  0.136  0.117  1.0
  O  O26  1  0.182  0.612  0.464  1.0
  O  O27  1  0.388  0.818  0.036  1.0
  O  O28  1  0.818  0.388  0.536  1.0
  O  O29  1  0.612  0.182  0.964  1.0
  O  O30  1  0.532  0.993  0.662  1.0
  O  O31  1  0.007  0.468  0.838  1.0
  O  O32  1  0.468  0.007  0.338  1.0
  O  O33  1  0.993  0.532  0.162  1.0
  O  O34  1  0.826  0.033  0.695  1.0
  O  O35  1  0.967  0.174  0.805  1.0
  O  O36  1  0.174  0.967  0.305  1.0
  O  O37  1  0.033  0.826  0.195  1.0
  O  O38  1  0.526  0.285  0.687  1.0
  O  O39  1  0.715  0.474  0.813  1.0
  O  O40  1  0.474  0.715  0.313  1.0
  O  O41  1  0.285  0.526  0.187  1.0
[/CIF]
.
The material described by CsFe3P3O14 crystallizes in the monoclinic C2/c space group. Cs(1) is bonded in a 10-coordinate geometry to two equivalent O(2), two equivalent O(3), two equivalent O(4), two equivalent O(5), and two equivalent O(7) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(4), two equivalent O(6), and two equivalent O(7) atoms to form FeO6 octahedra that share corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent Fe(2)O5 trigonal bipyramids, and  an edgeedge with one P(1)O4 tetrahedra. In the second Fe site, Fe(2) is bonded to one O(1), one O(2), one O(3), one O(5), and one O(6) atom to form FeO5 trigonal bipyramids that share  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with three equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are two inequivalent P sites. In the first P site, P(1) is bonded to two equivalent O(3) and two equivalent O(6) atoms to form PO4 tetrahedra that share corners with four equivalent Fe(2)O5 trigonal bipyramids and  an edgeedge with one Fe(1)O6 octahedra. In the second P site, P(2) is bonded to one O(1), one O(2), one O(5), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra and corners with three equivalent Fe(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 46°. There are seven inequivalent O sites. In the first O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Cs(1), one Fe(2), and one P(2) atom. In the second O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Cs(1), one Fe(2), and one P(1) atom. In the third O site, O(4) is bonded in a distorted single-bond geometry to one Cs(1) and one Fe(1) atom. In the fourth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Cs(1), one Fe(2), and one P(2) atom. In the fifth O site, O(6) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(2), and one P(1) atom. In the sixth O site, O(7) is bonded in a 2-coordinate geometry to one Cs(1), one Fe(1), and one P(2) atom. In the seventh O site, O(1) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(2) atom. is represented by the CIF card [CIF]
data_CsFe3P3O14
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.623
_cell_length_b   8.623
_cell_length_c   9.141
_cell_angle_alpha   76.313
_cell_angle_beta   76.313
_cell_angle_gamma   78.025
_symmetry_Int_Tables_number   1
_cell_volume   633.306
_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
  Cs  Cs0  1  0.356  0.644  0.750  1.0
  Cs  Cs1  1  0.644  0.356  0.250  1.0
  Fe  Fe2  1  0.734  0.266  0.750  1.0
  Fe  Fe3  1  0.266  0.734  0.250  1.0
  Fe  Fe4  1  0.746  0.895  0.573  1.0
  Fe  Fe5  1  0.105  0.254  0.927  1.0
  Fe  Fe6  1  0.254  0.105  0.427  1.0
  Fe  Fe7  1  0.895  0.746  0.073  1.0
  P  P8  1  0.991  0.009  0.750  1.0
  P  P9  1  0.009  0.991  0.250  1.0
  P  P10  1  0.425  0.159  0.676  1.0
  P  P11  1  0.841  0.575  0.824  1.0
  P  P12  1  0.575  0.841  0.324  1.0
  P  P13  1  0.159  0.425  0.176  1.0
  O  O14  1  0.864  0.707  0.678  1.0
  O  O15  1  0.293  0.136  0.822  1.0
  O  O16  1  0.136  0.293  0.322  1.0
  O  O17  1  0.707  0.864  0.178  1.0
  O  O18  1  0.652  0.772  0.468  1.0
  O  O19  1  0.228  0.348  0.032  1.0
  O  O20  1  0.348  0.228  0.532  1.0
  O  O21  1  0.772  0.652  0.968  1.0
  O  O22  1  0.136  0.989  0.617  1.0
  O  O23  1  0.011  0.864  0.883  1.0
  O  O24  1  0.864  0.011  0.383  1.0
  O  O25  1  0.989  0.136  0.117  1.0
  O  O26  1  0.182  0.612  0.464  1.0
  O  O27  1  0.388  0.818  0.036  1.0
  O  O28  1  0.818  0.388  0.536  1.0
  O  O29  1  0.612  0.182  0.964  1.0
  O  O30  1  0.532  0.993  0.662  1.0
  O  O31  1  0.007  0.468  0.838  1.0
  O  O32  1  0.468  0.007  0.338  1.0
  O  O33  1  0.993  0.532  0.162  1.0
  O  O34  1  0.826  0.033  0.695  1.0
  O  O35  1  0.967  0.174  0.805  1.0
  O  O36  1  0.174  0.967  0.305  1.0
  O  O37  1  0.033  0.826  0.195  1.0
  O  O38  1  0.526  0.285  0.687  1.0
  O  O39  1  0.715  0.474  0.813  1.0
  O  O40  1  0.474  0.715  0.313  1.0
  O  O41  1  0.285  0.526  0.187  1.0
[/CIF]
.