The structure described by ZnFeF5(H2O)2 crystallizes in the orthorhombic Imm2 space group. Fe(1) is bonded to one F(1), one F(4), two equivalent F(2), and two equivalent F(3) atoms to form FeF6 octahedra that share corners with two equivalent Fe(1)F6 octahedra and corners with four equivalent Zn(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 30-48°. Zn(1) is bonded to one O(1), one O(2), two equivalent F(2), and two equivalent F(3) atoms to form ZnO2F4 octahedra that share corners with four equivalent Fe(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 47-48°. There are two 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. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Zn(1) and two equivalent H(1) atoms. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Zn(1) and two equivalent H(2) atoms. There are four inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to two equivalent Fe(1) atoms. In the second F site, F(2) is bonded in a distorted bent 120 degrees geometry to one Fe(1) and one Zn(1) atom. In the third F site, F(3) is bonded in a bent 120 degrees geometry to one Fe(1) and one Zn(1) atom. In the fourth F site, F(4) is bonded in a bent 150 degrees geometry to two equivalent Fe(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_ZnFeH4O2F5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.444
_cell_length_b   7.444
_cell_length_c   7.444
_cell_angle_alpha   128.098
_cell_angle_beta   118.507
_cell_angle_gamma   84.590
_symmetry_Int_Tables_number   1
_cell_volume   273.043
_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
  Zn  Zn0  1  0.252  0.492  0.240  1.0
  Zn  Zn1  1  0.748  0.988  0.240  1.0
  Fe  Fe2  1  0.751  0.992  0.742  1.0
  Fe  Fe3  1  0.249  0.992  0.241  1.0
  H  H4  1  0.265  0.771  0.715  1.0
  H  H5  1  0.944  0.450  0.715  1.0
  H  H6  1  0.438  0.196  0.967  1.0
  H  H7  1  0.771  0.529  0.967  1.0
  H  H8  1  0.562  0.529  0.758  1.0
  H  H9  1  0.229  0.196  0.758  1.0
  H  H10  1  0.056  0.771  0.506  1.0
  H  H11  1  0.735  0.450  0.506  1.0
  O  O12  1  0.808  0.346  0.538  1.0
  O  O13  1  0.315  0.261  0.946  1.0
  O  O14  1  0.685  0.631  0.946  1.0
  O  O15  1  0.192  0.730  0.538  1.0
  F  F16  1  0.000  0.906  0.906  1.0
  F  F17  1  0.665  0.069  0.988  1.0
  F  F18  1  0.919  0.323  0.988  1.0
  F  F19  1  0.584  0.659  0.494  1.0
  F  F20  1  0.835  0.910  0.494  1.0
  F  F21  1  0.500  0.071  0.571  1.0
  F  F22  1  0.165  0.659  0.075  1.0
  F  F23  1  0.416  0.910  0.075  1.0
  F  F24  1  0.081  0.069  0.403  1.0
  F  F25  1  0.335  0.323  0.403  1.0
[/CIF]
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The structure described by ZnFeF5(H2O)2 crystallizes in the orthorhombic Imm2 space group. Fe(1) is bonded to one F(1), one F(4), two equivalent F(2), and two equivalent F(3) atoms to form FeF6 octahedra that share corners with two equivalent Fe(1)F6 octahedra and corners with four equivalent Zn(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 30-48°. Zn(1) is bonded to one O(1), one O(2), two equivalent F(2), and two equivalent F(3) atoms to form ZnO2F4 octahedra that share corners with four equivalent Fe(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 47-48°. There are two 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. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Zn(1) and two equivalent H(1) atoms. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Zn(1) and two equivalent H(2) atoms. There are four inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to two equivalent Fe(1) atoms. In the second F site, F(2) is bonded in a distorted bent 120 degrees geometry to one Fe(1) and one Zn(1) atom. In the third F site, F(3) is bonded in a bent 120 degrees geometry to one Fe(1) and one Zn(1) atom. In the fourth F site, F(4) is bonded in a bent 150 degrees geometry to two equivalent Fe(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_ZnFeH4O2F5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.444
_cell_length_b   7.444
_cell_length_c   7.444
_cell_angle_alpha   128.098
_cell_angle_beta   118.507
_cell_angle_gamma   84.590
_symmetry_Int_Tables_number   1
_cell_volume   273.043
_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
  Zn  Zn0  1  0.252  0.492  0.240  1.0
  Zn  Zn1  1  0.748  0.988  0.240  1.0
  Fe  Fe2  1  0.751  0.992  0.742  1.0
  Fe  Fe3  1  0.249  0.992  0.241  1.0
  H  H4  1  0.265  0.771  0.715  1.0
  H  H5  1  0.944  0.450  0.715  1.0
  H  H6  1  0.438  0.196  0.967  1.0
  H  H7  1  0.771  0.529  0.967  1.0
  H  H8  1  0.562  0.529  0.758  1.0
  H  H9  1  0.229  0.196  0.758  1.0
  H  H10  1  0.056  0.771  0.506  1.0
  H  H11  1  0.735  0.450  0.506  1.0
  O  O12  1  0.808  0.346  0.538  1.0
  O  O13  1  0.315  0.261  0.946  1.0
  O  O14  1  0.685  0.631  0.946  1.0
  O  O15  1  0.192  0.730  0.538  1.0
  F  F16  1  0.000  0.906  0.906  1.0
  F  F17  1  0.665  0.069  0.988  1.0
  F  F18  1  0.919  0.323  0.988  1.0
  F  F19  1  0.584  0.659  0.494  1.0
  F  F20  1  0.835  0.910  0.494  1.0
  F  F21  1  0.500  0.071  0.571  1.0
  F  F22  1  0.165  0.659  0.075  1.0
  F  F23  1  0.416  0.910  0.075  1.0
  F  F24  1  0.081  0.069  0.403  1.0
  F  F25  1  0.335  0.323  0.403  1.0
[/CIF]
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