The material described by Fe(OH)HPO4 crystallizes in the monoclinic C2/c space group. Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form FeO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. P(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form PO4 tetrahedra that share corners with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-49°. H(1) is bonded in a distorted single-bond geometry to one O(1) and one O(3) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Fe(1), one P(1), and one H(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(1) atom. In the third O site, O(3) is bonded in a distorted water-like geometry to two equivalent Fe(1) and two equivalent H(1) atoms. is represented by the CIF file [CIF]
data_FePH2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.184
_cell_length_b   5.184
_cell_length_c   7.549
_cell_angle_alpha   105.356
_cell_angle_beta   105.356
_cell_angle_gamma   98.584
_symmetry_Int_Tables_number   1
_cell_volume   183.297
_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
  Fe  Fe0  1  0.000  0.500  0.500  1.0
  Fe  Fe1  1  0.500  0.000  0.000  1.0
  P  P2  1  0.082  0.918  0.250  1.0
  P  P3  1  0.918  0.082  0.750  1.0
  H  H4  1  0.635  0.552  0.204  1.0
  H  H5  1  0.448  0.365  0.296  1.0
  H  H6  1  0.365  0.448  0.796  1.0
  H  H7  1  0.552  0.635  0.704  1.0
  O  O8  1  0.763  0.827  0.151  1.0
  O  O9  1  0.173  0.237  0.349  1.0
  O  O10  1  0.237  0.173  0.849  1.0
  O  O11  1  0.827  0.763  0.651  1.0
  O  O12  1  0.158  0.771  0.401  1.0
  O  O13  1  0.229  0.842  0.099  1.0
  O  O14  1  0.842  0.229  0.599  1.0
  O  O15  1  0.771  0.158  0.901  1.0
  O  O16  1  0.616  0.384  0.250  1.0
  O  O17  1  0.384  0.616  0.750  1.0
[/CIF]
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The material described by Fe(OH)HPO4 crystallizes in the monoclinic C2/c space group. Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form FeO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. P(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form PO4 tetrahedra that share corners with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-49°. H(1) is bonded in a distorted single-bond geometry to one O(1) and one O(3) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Fe(1), one P(1), and one H(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(1) atom. In the third O site, O(3) is bonded in a distorted water-like geometry to two equivalent Fe(1) and two equivalent H(1) atoms. is represented by the CIF file [CIF]
data_FePH2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.184
_cell_length_b   5.184
_cell_length_c   7.549
_cell_angle_alpha   105.356
_cell_angle_beta   105.356
_cell_angle_gamma   98.584
_symmetry_Int_Tables_number   1
_cell_volume   183.297
_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
  Fe  Fe0  1  0.000  0.500  0.500  1.0
  Fe  Fe1  1  0.500  0.000  0.000  1.0
  P  P2  1  0.082  0.918  0.250  1.0
  P  P3  1  0.918  0.082  0.750  1.0
  H  H4  1  0.635  0.552  0.204  1.0
  H  H5  1  0.448  0.365  0.296  1.0
  H  H6  1  0.365  0.448  0.796  1.0
  H  H7  1  0.552  0.635  0.704  1.0
  O  O8  1  0.763  0.827  0.151  1.0
  O  O9  1  0.173  0.237  0.349  1.0
  O  O10  1  0.237  0.173  0.849  1.0
  O  O11  1  0.827  0.763  0.651  1.0
  O  O12  1  0.158  0.771  0.401  1.0
  O  O13  1  0.229  0.842  0.099  1.0
  O  O14  1  0.842  0.229  0.599  1.0
  O  O15  1  0.771  0.158  0.901  1.0
  O  O16  1  0.616  0.384  0.250  1.0
  O  O17  1  0.384  0.616  0.750  1.0
[/CIF]
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