The material structure described by Fe4H14O13 crystallizes in the triclinic P1 space group. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(11), one O(2), one O(5), one O(8), and one O(9) atom to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 37-45°. In the second Fe site, Fe(2) is bonded to one O(1), one O(10), one O(12), one O(2), one O(6), and one O(7) atom to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 36-44°. In the third Fe site, Fe(3) is bonded to one O(11), one O(3), one O(4), one O(6), one O(7), and one O(9) atom to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 36-45°. In the fourth Fe site, Fe(4) is bonded to one O(10), one O(12), one O(3), one O(4), one O(5), and one O(8) atom to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 37-43°. There are fourteen inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(2) atom. In the third H site, H(3) is bonded in a single-bond geometry to one O(3) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one O(4) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one O(5) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one O(6) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one O(7) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one O(9) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one O(10) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one O(11) atom. In the eleventh H site, H(11) is bonded in a single-bond geometry to one O(12) atom. In the twelfth H site, H(12) is bonded in a single-bond geometry to one O(13) atom. In the thirteenth H site, H(13) is bonded in a single-bond geometry to one O(13) atom. In the fourteenth H site, H(14) is bonded in a distorted linear geometry to one O(13) and one O(8) atom. There are thirteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Fe(1), one Fe(2), and one H(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Fe(1), one Fe(2), and one H(2) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Fe(3), one Fe(4), and one H(3) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Fe(3), one Fe(4), and one H(4) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Fe(1), one Fe(4), and one H(5) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Fe(2), one Fe(3), and one H(6) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one Fe(2), one Fe(3), and one H(7) atom. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to one Fe(1), one Fe(4), and one H(14) atom. In the ninth O site, O(9) is bonded in a distorted single-bond geometry to one Fe(1), one Fe(3), and one H(8) atom. In the tenth O site, O(10) is bonded in a distorted single-bond geometry to one Fe(2), one Fe(4), and one H(9) atom. In the eleventh O site, O(11) is bonded in a distorted single-bond geometry to one Fe(1), one Fe(3), and one H(10) atom. In the twelfth O site, O(12) is bonded in a distorted single-bond geometry to one Fe(2), one Fe(4), and one H(11) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal non-coplanar geometry to one H(12), one H(13), and one H(14) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Fe4H14O13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.667
_cell_length_b   6.680
_cell_length_c   6.705
_cell_angle_alpha   108.274
_cell_angle_beta   109.864
_cell_angle_gamma   109.584
_symmetry_Int_Tables_number   1
_cell_volume   231.776
_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
  Fe  Fe0  1  0.505  0.501  0.501  1.0
  Fe  Fe1  1  0.992  0.495  0.002  1.0
  Fe  Fe2  1  0.001  0.998  0.501  1.0
  Fe  Fe3  1  0.501  0.001  0.999  1.0
  H  H4  1  0.311  0.370  0.052  1.0
  H  H5  1  0.686  0.640  0.952  1.0
  H  H6  1  0.454  0.252  0.803  1.0
  H  H7  1  0.541  0.737  0.180  1.0
  H  H8  1  0.757  0.442  0.317  1.0
  H  H9  1  0.132  0.682  0.448  1.0
  H  H10  1  0.085  0.434  0.667  1.0
  H  H11  1  0.177  0.066  0.242  1.0
  H  H12  1  0.063  0.822  0.868  1.0
  H  H13  1  0.820  0.948  0.763  1.0
  H  H14  1  0.942  0.189  0.145  1.0
  H  H15  1  0.660  0.140  0.529  1.0
  H  H16  1  0.391  0.942  0.325  1.0
  H  H17  1  0.447  0.841  0.599  1.0
  O  O18  1  0.315  0.503  0.176  1.0
  O  O19  1  0.683  0.508  0.827  1.0
  O  O20  1  0.326  0.133  0.815  1.0
  O  O21  1  0.671  0.862  0.175  1.0
  O  O22  1  0.622  0.322  0.318  1.0
  O  O23  1  0.005  0.688  0.319  1.0
  O  O24  1  0.990  0.305  0.691  1.0
  O  O25  1  0.388  0.715  0.652  1.0
  O  O26  1  0.173  0.189  0.366  1.0
  O  O27  1  0.192  0.817  0.995  1.0
  O  O28  1  0.831  0.827  0.644  1.0
  O  O29  1  0.814  0.181  0.006  1.0
  O  O30  1  0.503  0.019  0.498  1.0
[/CIF]
.
The material structure described by Fe4H14O13 crystallizes in the triclinic P1 space group. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(11), one O(2), one O(5), one O(8), and one O(9) atom to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 37-45°. In the second Fe site, Fe(2) is bonded to one O(1), one O(10), one O(12), one O(2), one O(6), and one O(7) atom to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 36-44°. In the third Fe site, Fe(3) is bonded to one O(11), one O(3), one O(4), one O(6), one O(7), and one O(9) atom to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 36-45°. In the fourth Fe site, Fe(4) is bonded to one O(10), one O(12), one O(3), one O(4), one O(5), and one O(8) atom to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 37-43°. There are fourteen inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(2) atom. In the third H site, H(3) is bonded in a single-bond geometry to one O(3) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one O(4) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one O(5) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one O(6) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one O(7) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one O(9) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one O(10) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one O(11) atom. In the eleventh H site, H(11) is bonded in a single-bond geometry to one O(12) atom. In the twelfth H site, H(12) is bonded in a single-bond geometry to one O(13) atom. In the thirteenth H site, H(13) is bonded in a single-bond geometry to one O(13) atom. In the fourteenth H site, H(14) is bonded in a distorted linear geometry to one O(13) and one O(8) atom. There are thirteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Fe(1), one Fe(2), and one H(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Fe(1), one Fe(2), and one H(2) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Fe(3), one Fe(4), and one H(3) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Fe(3), one Fe(4), and one H(4) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Fe(1), one Fe(4), and one H(5) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Fe(2), one Fe(3), and one H(6) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one Fe(2), one Fe(3), and one H(7) atom. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to one Fe(1), one Fe(4), and one H(14) atom. In the ninth O site, O(9) is bonded in a distorted single-bond geometry to one Fe(1), one Fe(3), and one H(8) atom. In the tenth O site, O(10) is bonded in a distorted single-bond geometry to one Fe(2), one Fe(4), and one H(9) atom. In the eleventh O site, O(11) is bonded in a distorted single-bond geometry to one Fe(1), one Fe(3), and one H(10) atom. In the twelfth O site, O(12) is bonded in a distorted single-bond geometry to one Fe(2), one Fe(4), and one H(11) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal non-coplanar geometry to one H(12), one H(13), and one H(14) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Fe4H14O13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.667
_cell_length_b   6.680
_cell_length_c   6.705
_cell_angle_alpha   108.274
_cell_angle_beta   109.864
_cell_angle_gamma   109.584
_symmetry_Int_Tables_number   1
_cell_volume   231.776
_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
  Fe  Fe0  1  0.505  0.501  0.501  1.0
  Fe  Fe1  1  0.992  0.495  0.002  1.0
  Fe  Fe2  1  0.001  0.998  0.501  1.0
  Fe  Fe3  1  0.501  0.001  0.999  1.0
  H  H4  1  0.311  0.370  0.052  1.0
  H  H5  1  0.686  0.640  0.952  1.0
  H  H6  1  0.454  0.252  0.803  1.0
  H  H7  1  0.541  0.737  0.180  1.0
  H  H8  1  0.757  0.442  0.317  1.0
  H  H9  1  0.132  0.682  0.448  1.0
  H  H10  1  0.085  0.434  0.667  1.0
  H  H11  1  0.177  0.066  0.242  1.0
  H  H12  1  0.063  0.822  0.868  1.0
  H  H13  1  0.820  0.948  0.763  1.0
  H  H14  1  0.942  0.189  0.145  1.0
  H  H15  1  0.660  0.140  0.529  1.0
  H  H16  1  0.391  0.942  0.325  1.0
  H  H17  1  0.447  0.841  0.599  1.0
  O  O18  1  0.315  0.503  0.176  1.0
  O  O19  1  0.683  0.508  0.827  1.0
  O  O20  1  0.326  0.133  0.815  1.0
  O  O21  1  0.671  0.862  0.175  1.0
  O  O22  1  0.622  0.322  0.318  1.0
  O  O23  1  0.005  0.688  0.319  1.0
  O  O24  1  0.990  0.305  0.691  1.0
  O  O25  1  0.388  0.715  0.652  1.0
  O  O26  1  0.173  0.189  0.366  1.0
  O  O27  1  0.192  0.817  0.995  1.0
  O  O28  1  0.831  0.827  0.644  1.0
  O  O29  1  0.814  0.181  0.006  1.0
  O  O30  1  0.503  0.019  0.498  1.0
[/CIF]
.