The material described by VFeH2O5 crystallizes in the triclinic P-1 space group. V(1) is bonded to one O(1), one O(2), one O(3), and one O(5) atom to form VO4 tetrahedra that share corners with five equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-57°. Fe(1) is bonded to one O(1), one O(2), one O(4), one O(5), and two equivalent O(3) atoms to form FeO6 octahedra that share corners with five equivalent V(1)O4 tetrahedra and  an edgeedge with one Fe(1)O6 octahedra. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(4) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(4) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one V(1) and one Fe(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one V(1) and one Fe(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one V(1) and two equivalent Fe(1) atoms. In the fourth O site, O(4) is bonded in a distorted water-like geometry to one Fe(1), one H(1), and one H(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one V(1) and one Fe(1) atom. is represented by the CIF file [CIF]
data_VFeH2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.561
_cell_length_b   5.710
_cell_length_c   6.768
_cell_angle_alpha   100.493
_cell_angle_beta   95.040
_cell_angle_gamma   107.192
_symmetry_Int_Tables_number   1
_cell_volume   199.542
_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
  V  V0  1  0.258  0.621  0.756  1.0
  V  V1  1  0.742  0.379  0.244  1.0
  Fe  Fe2  1  0.636  0.217  0.699  1.0
  Fe  Fe3  1  0.364  0.783  0.301  1.0
  H  H4  1  0.080  0.113  0.704  1.0
  H  H5  1  0.920  0.887  0.296  1.0
  H  H6  1  0.874  0.850  0.712  1.0
  H  H7  1  0.126  0.150  0.288  1.0
  O  O8  1  0.647  0.639  0.331  1.0
  O  O9  1  0.623  0.262  0.994  1.0
  O  O10  1  0.377  0.738  0.006  1.0
  O  O11  1  0.353  0.361  0.669  1.0
  O  O12  1  0.378  0.862  0.618  1.0
  O  O13  1  0.909  0.034  0.738  1.0
  O  O14  1  0.075  0.471  0.278  1.0
  O  O15  1  0.925  0.529  0.722  1.0
  O  O16  1  0.091  0.966  0.262  1.0
  O  O17  1  0.622  0.138  0.382  1.0
[/CIF]
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The material described by VFeH2O5 crystallizes in the triclinic P-1 space group. V(1) is bonded to one O(1), one O(2), one O(3), and one O(5) atom to form VO4 tetrahedra that share corners with five equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-57°. Fe(1) is bonded to one O(1), one O(2), one O(4), one O(5), and two equivalent O(3) atoms to form FeO6 octahedra that share corners with five equivalent V(1)O4 tetrahedra and  an edgeedge with one Fe(1)O6 octahedra. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(4) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(4) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one V(1) and one Fe(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one V(1) and one Fe(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one V(1) and two equivalent Fe(1) atoms. In the fourth O site, O(4) is bonded in a distorted water-like geometry to one Fe(1), one H(1), and one H(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one V(1) and one Fe(1) atom. is represented by the CIF file [CIF]
data_VFeH2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.561
_cell_length_b   5.710
_cell_length_c   6.768
_cell_angle_alpha   100.493
_cell_angle_beta   95.040
_cell_angle_gamma   107.192
_symmetry_Int_Tables_number   1
_cell_volume   199.542
_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
  V  V0  1  0.258  0.621  0.756  1.0
  V  V1  1  0.742  0.379  0.244  1.0
  Fe  Fe2  1  0.636  0.217  0.699  1.0
  Fe  Fe3  1  0.364  0.783  0.301  1.0
  H  H4  1  0.080  0.113  0.704  1.0
  H  H5  1  0.920  0.887  0.296  1.0
  H  H6  1  0.874  0.850  0.712  1.0
  H  H7  1  0.126  0.150  0.288  1.0
  O  O8  1  0.647  0.639  0.331  1.0
  O  O9  1  0.623  0.262  0.994  1.0
  O  O10  1  0.377  0.738  0.006  1.0
  O  O11  1  0.353  0.361  0.669  1.0
  O  O12  1  0.378  0.862  0.618  1.0
  O  O13  1  0.909  0.034  0.738  1.0
  O  O14  1  0.075  0.471  0.278  1.0
  O  O15  1  0.925  0.529  0.722  1.0
  O  O16  1  0.091  0.966  0.262  1.0
  O  O17  1  0.622  0.138  0.382  1.0
[/CIF]
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