The structure described by CsFeP(H6O5)2 crystallizes in the monoclinic C2 space group. Cs(1) is bonded to two equivalent O(1), two equivalent O(4), four equivalent O(2), and four equivalent O(3) atoms to form distorted CsO12 cuboctahedra that share corners with twelve equivalent Cs(1)O12 cuboctahedra and faces with four equivalent Fe(1)O6 octahedra. Fe(1) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form FeO6 octahedra that share faces with four equivalent Cs(1)O12 cuboctahedra. P(1) is bonded in a tetrahedral geometry to two equivalent O(5) and two equivalent O(6) atoms. There are six inequivalent H sites. In the first H site, H(1) is bonded in a distorted linear geometry to one O(1) and one O(5) atom. In the second H site, H(2) is bonded in a distorted linear geometry to one O(2) and one O(6) atom. In the third H site, H(3) is bonded in a distorted linear geometry to one O(3) and one O(6) atom. In the fourth H site, H(4) is bonded in a distorted linear geometry to one O(4) and one O(6) atom. In the fifth H site, H(5) is bonded in a distorted linear geometry to one O(2) and one O(5) atom. In the sixth H site, H(6) is bonded in a distorted linear geometry to one O(3) and one O(5) atom. There are six inequivalent O sites. In the first O site, O(3) is bonded in a distorted trigonal planar geometry to two equivalent Cs(1), one Fe(1), one H(3), and one H(6) atom. In the second O site, O(4) is bonded in a distorted trigonal planar geometry to two equivalent Cs(1), one Fe(1), and two equivalent H(4) atoms. In the third O site, O(5) is bonded to one P(1), one H(1), one H(5), and one H(6) atom to form distorted corner-sharing OPH3 tetrahedra. In the fourth O site, O(6) is bonded to one P(1), one H(2), one H(3), and one H(4) atom to form distorted corner-sharing OPH3 tetrahedra. In the fifth O site, O(1) is bonded in a distorted bent 120 degrees geometry to two equivalent Cs(1), one Fe(1), and two equivalent H(1) atoms. In the sixth O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent Cs(1), one Fe(1), one H(2), and one H(5) atom. is represented by the CIF file [CIF]
data_CsFeP(H6O5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.199
_cell_length_b   7.196
_cell_length_c   7.187
_cell_angle_alpha   59.651
_cell_angle_beta   60.050
_cell_angle_gamma   59.843
_symmetry_Int_Tables_number   1
_cell_volume   262.345
_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
  Cs  Cs0  1  0.250  0.250  0.250  1.0
  Fe  Fe1  1  0.998  0.003  0.001  1.0
  P  P2  1  0.750  0.750  0.750  1.0
  H  H3  1  0.382  0.734  0.733  1.0
  H  H4  1  0.382  0.734  0.149  1.0
  H  H5  1  0.383  0.149  0.733  1.0
  H  H6  1  0.735  0.383  0.149  1.0
  H  H7  1  0.735  0.382  0.736  1.0
  H  H8  1  0.149  0.382  0.736  1.0
  H  H9  1  0.733  0.149  0.383  1.0
  H  H10  1  0.149  0.735  0.382  1.0
  H  H11  1  0.733  0.736  0.382  1.0
  H  H12  1  0.151  0.733  0.734  1.0
  H  H13  1  0.735  0.149  0.734  1.0
  H  H14  1  0.735  0.733  0.149  1.0
  O  O15  1  0.212  0.788  0.787  1.0
  O  O16  1  0.212  0.791  0.210  1.0
  O  O17  1  0.213  0.211  0.789  1.0
  O  O18  1  0.788  0.212  0.212  1.0
  O  O19  1  0.788  0.210  0.790  1.0
  O  O20  1  0.787  0.790  0.211  1.0
  O  O21  1  0.016  0.661  0.661  1.0
  O  O22  1  0.661  0.017  0.661  1.0
  O  O23  1  0.661  0.660  0.017  1.0
  O  O24  1  0.662  0.661  0.661  1.0
[/CIF]
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The structure described by CsFeP(H6O5)2 crystallizes in the monoclinic C2 space group. Cs(1) is bonded to two equivalent O(1), two equivalent O(4), four equivalent O(2), and four equivalent O(3) atoms to form distorted CsO12 cuboctahedra that share corners with twelve equivalent Cs(1)O12 cuboctahedra and faces with four equivalent Fe(1)O6 octahedra. Fe(1) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form FeO6 octahedra that share faces with four equivalent Cs(1)O12 cuboctahedra. P(1) is bonded in a tetrahedral geometry to two equivalent O(5) and two equivalent O(6) atoms. There are six inequivalent H sites. In the first H site, H(1) is bonded in a distorted linear geometry to one O(1) and one O(5) atom. In the second H site, H(2) is bonded in a distorted linear geometry to one O(2) and one O(6) atom. In the third H site, H(3) is bonded in a distorted linear geometry to one O(3) and one O(6) atom. In the fourth H site, H(4) is bonded in a distorted linear geometry to one O(4) and one O(6) atom. In the fifth H site, H(5) is bonded in a distorted linear geometry to one O(2) and one O(5) atom. In the sixth H site, H(6) is bonded in a distorted linear geometry to one O(3) and one O(5) atom. There are six inequivalent O sites. In the first O site, O(3) is bonded in a distorted trigonal planar geometry to two equivalent Cs(1), one Fe(1), one H(3), and one H(6) atom. In the second O site, O(4) is bonded in a distorted trigonal planar geometry to two equivalent Cs(1), one Fe(1), and two equivalent H(4) atoms. In the third O site, O(5) is bonded to one P(1), one H(1), one H(5), and one H(6) atom to form distorted corner-sharing OPH3 tetrahedra. In the fourth O site, O(6) is bonded to one P(1), one H(2), one H(3), and one H(4) atom to form distorted corner-sharing OPH3 tetrahedra. In the fifth O site, O(1) is bonded in a distorted bent 120 degrees geometry to two equivalent Cs(1), one Fe(1), and two equivalent H(1) atoms. In the sixth O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent Cs(1), one Fe(1), one H(2), and one H(5) atom. is represented by the CIF file [CIF]
data_CsFeP(H6O5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.199
_cell_length_b   7.196
_cell_length_c   7.187
_cell_angle_alpha   59.651
_cell_angle_beta   60.050
_cell_angle_gamma   59.843
_symmetry_Int_Tables_number   1
_cell_volume   262.345
_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
  Cs  Cs0  1  0.250  0.250  0.250  1.0
  Fe  Fe1  1  0.998  0.003  0.001  1.0
  P  P2  1  0.750  0.750  0.750  1.0
  H  H3  1  0.382  0.734  0.733  1.0
  H  H4  1  0.382  0.734  0.149  1.0
  H  H5  1  0.383  0.149  0.733  1.0
  H  H6  1  0.735  0.383  0.149  1.0
  H  H7  1  0.735  0.382  0.736  1.0
  H  H8  1  0.149  0.382  0.736  1.0
  H  H9  1  0.733  0.149  0.383  1.0
  H  H10  1  0.149  0.735  0.382  1.0
  H  H11  1  0.733  0.736  0.382  1.0
  H  H12  1  0.151  0.733  0.734  1.0
  H  H13  1  0.735  0.149  0.734  1.0
  H  H14  1  0.735  0.733  0.149  1.0
  O  O15  1  0.212  0.788  0.787  1.0
  O  O16  1  0.212  0.791  0.210  1.0
  O  O17  1  0.213  0.211  0.789  1.0
  O  O18  1  0.788  0.212  0.212  1.0
  O  O19  1  0.788  0.210  0.790  1.0
  O  O20  1  0.787  0.790  0.211  1.0
  O  O21  1  0.016  0.661  0.661  1.0
  O  O22  1  0.661  0.017  0.661  1.0
  O  O23  1  0.661  0.660  0.017  1.0
  O  O24  1  0.662  0.661  0.661  1.0
[/CIF]
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