The compound described by CsNa2Fe3P4O14Cl crystallizes in the monoclinic C2/c space group. Cs(1) is bonded in a 14-coordinate geometry to two equivalent O(3), two equivalent O(5), four equivalent O(1), four equivalent O(2), and two equivalent Cl(1) atoms. Na(1) is bonded in a 6-coordinate geometry to one O(5), one O(7), two equivalent O(3), and two equivalent O(6) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 6-coordinate geometry to one O(3), one O(4), one O(5), one O(6), one O(7), and one Cl(1) atom. In the second Fe site, Fe(2) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(4), and two equivalent Cl(1) atoms. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(4), one O(5), and one O(7) atom to form corner-sharing PO4 tetrahedra. In the second P site, P(2) is bonded to one O(1), one O(2), one O(3), and one O(6) atom to form corner-sharing PO4 tetrahedra. There are seven inequivalent O sites. In the first O site, O(6) is bonded in a 4-coordinate geometry to two equivalent Na(1), one Fe(1), and one P(2) atom. In the second O site, O(7) is bonded in a 3-coordinate geometry to one Na(1), one Fe(1), and one P(1) atom. In the third O site, O(1) is bonded in a 2-coordinate geometry to two equivalent Cs(1), one Fe(2), and one P(2) atom. In the fourth O site, O(5) is bonded in a 3-coordinate geometry to one Cs(1), one Na(1), one Fe(1), and one P(1) atom. In the fifth O site, O(2) is bonded in a distorted bent 120 degrees geometry to two equivalent Cs(1), one P(1), and one P(2) atom. In the sixth O site, O(3) is bonded in a 1-coordinate geometry to one Cs(1), two equivalent Na(1), one Fe(1), and one P(2) atom. In the seventh O site, O(4) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one P(1) atom. Cl(1) is bonded to two equivalent Cs(1), two equivalent Fe(1), and two equivalent Fe(2) atoms to form distorted corner-sharing ClCs2Fe4 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_CsNa2Fe3P4ClO14
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.914
_cell_length_b   10.914
_cell_length_c   13.953
_cell_angle_alpha   62.474
_cell_angle_beta   62.474
_cell_angle_gamma   28.086
_symmetry_Int_Tables_number   1
_cell_volume   688.011
_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  0.500  0.500  0.000  1.0
  Cs  Cs1  1  0.500  0.500  0.500  1.0
  Na  Na2  1  0.249  0.309  0.151  1.0
  Na  Na3  1  0.691  0.751  0.349  1.0
  Na  Na4  1  0.751  0.691  0.849  1.0
  Na  Na5  1  0.309  0.249  0.651  1.0
  Fe  Fe6  1  0.667  0.643  0.156  1.0
  Fe  Fe7  1  0.357  0.333  0.344  1.0
  Fe  Fe8  1  0.333  0.357  0.844  1.0
  Fe  Fe9  1  0.643  0.667  0.656  1.0
  Fe  Fe10  1  0.937  0.063  0.250  1.0
  Fe  Fe11  1  0.063  0.937  0.750  1.0
  P  P12  1  0.180  0.137  0.007  1.0
  P  P13  1  0.863  0.820  0.493  1.0
  P  P14  1  0.820  0.863  0.993  1.0
  P  P15  1  0.137  0.180  0.507  1.0
  P  P16  1  0.870  0.891  0.175  1.0
  P  P17  1  0.109  0.130  0.325  1.0
  P  P18  1  0.130  0.109  0.825  1.0
  P  P19  1  0.891  0.870  0.675  1.0
  Cl  Cl20  1  0.462  0.538  0.250  1.0
  Cl  Cl21  1  0.538  0.462  0.750  1.0
  O  O22  1  0.952  0.965  0.152  1.0
  O  O23  1  0.035  0.048  0.348  1.0
  O  O24  1  0.048  0.035  0.848  1.0
  O  O25  1  0.965  0.952  0.652  1.0
  O  O26  1  0.078  0.138  0.948  1.0
  O  O27  1  0.862  0.922  0.552  1.0
  O  O28  1  0.922  0.862  0.052  1.0
  O  O29  1  0.138  0.078  0.448  1.0
  O  O30  1  0.889  0.424  0.285  1.0
  O  O31  1  0.576  0.111  0.215  1.0
  O  O32  1  0.111  0.576  0.715  1.0
  O  O33  1  0.424  0.889  0.785  1.0
  O  O34  1  0.986  0.253  0.112  1.0
  O  O35  1  0.747  0.014  0.388  1.0
  O  O36  1  0.014  0.747  0.888  1.0
  O  O37  1  0.253  0.986  0.612  1.0
  O  O38  1  0.464  0.849  0.027  1.0
  O  O39  1  0.151  0.536  0.473  1.0
  O  O40  1  0.536  0.151  0.973  1.0
  O  O41  1  0.849  0.464  0.527  1.0
  O  O42  1  0.042  0.625  0.245  1.0
  O  O43  1  0.375  0.958  0.255  1.0
  O  O44  1  0.958  0.375  0.755  1.0
  O  O45  1  0.625  0.042  0.745  1.0
  O  O46  1  0.847  0.688  0.073  1.0
  O  O47  1  0.312  0.153  0.427  1.0
  O  O48  1  0.153  0.312  0.927  1.0
  O  O49  1  0.688  0.847  0.573  1.0
[/CIF]
.
The compound described by CsNa2Fe3P4O14Cl crystallizes in the monoclinic C2/c space group. Cs(1) is bonded in a 14-coordinate geometry to two equivalent O(3), two equivalent O(5), four equivalent O(1), four equivalent O(2), and two equivalent Cl(1) atoms. Na(1) is bonded in a 6-coordinate geometry to one O(5), one O(7), two equivalent O(3), and two equivalent O(6) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 6-coordinate geometry to one O(3), one O(4), one O(5), one O(6), one O(7), and one Cl(1) atom. In the second Fe site, Fe(2) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(4), and two equivalent Cl(1) atoms. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(4), one O(5), and one O(7) atom to form corner-sharing PO4 tetrahedra. In the second P site, P(2) is bonded to one O(1), one O(2), one O(3), and one O(6) atom to form corner-sharing PO4 tetrahedra. There are seven inequivalent O sites. In the first O site, O(6) is bonded in a 4-coordinate geometry to two equivalent Na(1), one Fe(1), and one P(2) atom. In the second O site, O(7) is bonded in a 3-coordinate geometry to one Na(1), one Fe(1), and one P(1) atom. In the third O site, O(1) is bonded in a 2-coordinate geometry to two equivalent Cs(1), one Fe(2), and one P(2) atom. In the fourth O site, O(5) is bonded in a 3-coordinate geometry to one Cs(1), one Na(1), one Fe(1), and one P(1) atom. In the fifth O site, O(2) is bonded in a distorted bent 120 degrees geometry to two equivalent Cs(1), one P(1), and one P(2) atom. In the sixth O site, O(3) is bonded in a 1-coordinate geometry to one Cs(1), two equivalent Na(1), one Fe(1), and one P(2) atom. In the seventh O site, O(4) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one P(1) atom. Cl(1) is bonded to two equivalent Cs(1), two equivalent Fe(1), and two equivalent Fe(2) atoms to form distorted corner-sharing ClCs2Fe4 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_CsNa2Fe3P4ClO14
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.914
_cell_length_b   10.914
_cell_length_c   13.953
_cell_angle_alpha   62.474
_cell_angle_beta   62.474
_cell_angle_gamma   28.086
_symmetry_Int_Tables_number   1
_cell_volume   688.011
_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  0.500  0.500  0.000  1.0
  Cs  Cs1  1  0.500  0.500  0.500  1.0
  Na  Na2  1  0.249  0.309  0.151  1.0
  Na  Na3  1  0.691  0.751  0.349  1.0
  Na  Na4  1  0.751  0.691  0.849  1.0
  Na  Na5  1  0.309  0.249  0.651  1.0
  Fe  Fe6  1  0.667  0.643  0.156  1.0
  Fe  Fe7  1  0.357  0.333  0.344  1.0
  Fe  Fe8  1  0.333  0.357  0.844  1.0
  Fe  Fe9  1  0.643  0.667  0.656  1.0
  Fe  Fe10  1  0.937  0.063  0.250  1.0
  Fe  Fe11  1  0.063  0.937  0.750  1.0
  P  P12  1  0.180  0.137  0.007  1.0
  P  P13  1  0.863  0.820  0.493  1.0
  P  P14  1  0.820  0.863  0.993  1.0
  P  P15  1  0.137  0.180  0.507  1.0
  P  P16  1  0.870  0.891  0.175  1.0
  P  P17  1  0.109  0.130  0.325  1.0
  P  P18  1  0.130  0.109  0.825  1.0
  P  P19  1  0.891  0.870  0.675  1.0
  Cl  Cl20  1  0.462  0.538  0.250  1.0
  Cl  Cl21  1  0.538  0.462  0.750  1.0
  O  O22  1  0.952  0.965  0.152  1.0
  O  O23  1  0.035  0.048  0.348  1.0
  O  O24  1  0.048  0.035  0.848  1.0
  O  O25  1  0.965  0.952  0.652  1.0
  O  O26  1  0.078  0.138  0.948  1.0
  O  O27  1  0.862  0.922  0.552  1.0
  O  O28  1  0.922  0.862  0.052  1.0
  O  O29  1  0.138  0.078  0.448  1.0
  O  O30  1  0.889  0.424  0.285  1.0
  O  O31  1  0.576  0.111  0.215  1.0
  O  O32  1  0.111  0.576  0.715  1.0
  O  O33  1  0.424  0.889  0.785  1.0
  O  O34  1  0.986  0.253  0.112  1.0
  O  O35  1  0.747  0.014  0.388  1.0
  O  O36  1  0.014  0.747  0.888  1.0
  O  O37  1  0.253  0.986  0.612  1.0
  O  O38  1  0.464  0.849  0.027  1.0
  O  O39  1  0.151  0.536  0.473  1.0
  O  O40  1  0.536  0.151  0.973  1.0
  O  O41  1  0.849  0.464  0.527  1.0
  O  O42  1  0.042  0.625  0.245  1.0
  O  O43  1  0.375  0.958  0.255  1.0
  O  O44  1  0.958  0.375  0.755  1.0
  O  O45  1  0.625  0.042  0.745  1.0
  O  O46  1  0.847  0.688  0.073  1.0
  O  O47  1  0.312  0.153  0.427  1.0
  O  O48  1  0.153  0.312  0.927  1.0
  O  O49  1  0.688  0.847  0.573  1.0
[/CIF]
.