The material described by MnFeF5(H2O)2 crystallizes in the monoclinic Cm space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(3), two equivalent F(4), and two equivalent F(6) atoms to form MnO2F4 octahedra that share corners with four equivalent Fe(1)F6 octahedra. The corner-sharing octahedral tilt angles are 47°. In the second Mn site, Mn(2) is bonded to one O(2), one O(4), two equivalent F(3), and two equivalent F(5) atoms to form MnO2F4 octahedra that share corners with four equivalent Fe(1)F6 octahedra. The corner-sharing octahedral tilt angles are 47°. Fe(1) is bonded to one F(1), one F(2), one F(3), one F(4), one F(5), and one F(6) atom to form FeF6 octahedra that share corners with two equivalent Mn(1)O2F4 octahedra, corners with two equivalent Mn(2)O2F4 octahedra, and corners with two equivalent Fe(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 28-47°. There are three inequivalent H sites. In the first H site, H(1,3) 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(4) is bonded in a single-bond geometry to one O(4) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted water-like geometry to one Mn(1) and two equivalent H(1,3) atoms. In the second O site, O(2) is bonded in a distorted water-like geometry to one Mn(2) and two equivalent H(2) atoms. In the third O site, O(3) is bonded in a distorted water-like geometry to one Mn(1) and two equivalent H(1,3) atoms. In the fourth O site, O(4) is bonded in a distorted water-like geometry to one Mn(2) and two equivalent H(4) atoms. There are six 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 bent 150 degrees geometry to two equivalent Fe(1) atoms. In the third F site, F(3) is bonded in a distorted bent 120 degrees geometry to one Mn(2) and one Fe(1) atom. In the fourth F site, F(4) is bonded in a distorted bent 120 degrees geometry to one Mn(1) and one Fe(1) atom. In the fifth F site, F(5) is bonded in a distorted bent 120 degrees geometry to one Mn(2) and one Fe(1) atom. In the sixth F site, F(6) is bonded in a distorted bent 120 degrees geometry to one Mn(1) and one Fe(1) atom. is represented by the CIF file [CIF]
data_MnFeH4O2F5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.673
_cell_length_b   7.539
_cell_length_c   7.539
_cell_angle_alpha   61.211
_cell_angle_beta   63.739
_cell_angle_gamma   63.736
_symmetry_Int_Tables_number   1
_cell_volume   285.126
_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
  Mn  Mn0  1  1.000  1.000  1.000  1.0
  Mn  Mn1  1  0.500  0.500  0.500  1.0
  Fe  Fe2  1  0.500  1.000  0.500  1.0
  Fe  Fe3  1  0.500  0.500  0.000  1.0
  H  H4  1  0.292  0.989  0.194  1.0
  H  H5  1  0.976  0.511  0.306  1.0
  H  H6  1  0.708  0.806  0.011  1.0
  H  H7  1  0.024  0.694  0.489  1.0
  H  H8  1  0.708  0.011  0.806  1.0
  H  H9  1  0.024  0.489  0.694  1.0
  H  H10  1  0.292  0.194  0.989  1.0
  H  H11  1  0.976  0.306  0.511  1.0
  O  O12  1  0.233  0.070  0.069  1.0
  O  O13  1  0.874  0.430  0.430  1.0
  O  O14  1  0.767  0.930  0.930  1.0
  O  O15  1  0.126  0.570  0.570  1.0
  F  F16  1  0.430  0.248  0.248  1.0
  F  F17  1  0.570  0.752  0.752  1.0
  F  F18  1  0.424  0.835  0.415  1.0
  F  F19  1  0.175  0.665  0.086  1.0
  F  F20  1  0.575  0.586  0.165  1.0
  F  F21  1  0.825  0.914  0.335  1.0
  F  F22  1  0.575  0.165  0.586  1.0
  F  F23  1  0.825  0.335  0.914  1.0
  F  F24  1  0.425  0.415  0.835  1.0
  F  F25  1  0.175  0.086  0.665  1.0
[/CIF]
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The material described by MnFeF5(H2O)2 crystallizes in the monoclinic Cm space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(3), two equivalent F(4), and two equivalent F(6) atoms to form MnO2F4 octahedra that share corners with four equivalent Fe(1)F6 octahedra. The corner-sharing octahedral tilt angles are 47°. In the second Mn site, Mn(2) is bonded to one O(2), one O(4), two equivalent F(3), and two equivalent F(5) atoms to form MnO2F4 octahedra that share corners with four equivalent Fe(1)F6 octahedra. The corner-sharing octahedral tilt angles are 47°. Fe(1) is bonded to one F(1), one F(2), one F(3), one F(4), one F(5), and one F(6) atom to form FeF6 octahedra that share corners with two equivalent Mn(1)O2F4 octahedra, corners with two equivalent Mn(2)O2F4 octahedra, and corners with two equivalent Fe(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 28-47°. There are three inequivalent H sites. In the first H site, H(1,3) 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(4) is bonded in a single-bond geometry to one O(4) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted water-like geometry to one Mn(1) and two equivalent H(1,3) atoms. In the second O site, O(2) is bonded in a distorted water-like geometry to one Mn(2) and two equivalent H(2) atoms. In the third O site, O(3) is bonded in a distorted water-like geometry to one Mn(1) and two equivalent H(1,3) atoms. In the fourth O site, O(4) is bonded in a distorted water-like geometry to one Mn(2) and two equivalent H(4) atoms. There are six 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 bent 150 degrees geometry to two equivalent Fe(1) atoms. In the third F site, F(3) is bonded in a distorted bent 120 degrees geometry to one Mn(2) and one Fe(1) atom. In the fourth F site, F(4) is bonded in a distorted bent 120 degrees geometry to one Mn(1) and one Fe(1) atom. In the fifth F site, F(5) is bonded in a distorted bent 120 degrees geometry to one Mn(2) and one Fe(1) atom. In the sixth F site, F(6) is bonded in a distorted bent 120 degrees geometry to one Mn(1) and one Fe(1) atom. is represented by the CIF file [CIF]
data_MnFeH4O2F5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.673
_cell_length_b   7.539
_cell_length_c   7.539
_cell_angle_alpha   61.211
_cell_angle_beta   63.739
_cell_angle_gamma   63.736
_symmetry_Int_Tables_number   1
_cell_volume   285.126
_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
  Mn  Mn0  1  1.000  1.000  1.000  1.0
  Mn  Mn1  1  0.500  0.500  0.500  1.0
  Fe  Fe2  1  0.500  1.000  0.500  1.0
  Fe  Fe3  1  0.500  0.500  0.000  1.0
  H  H4  1  0.292  0.989  0.194  1.0
  H  H5  1  0.976  0.511  0.306  1.0
  H  H6  1  0.708  0.806  0.011  1.0
  H  H7  1  0.024  0.694  0.489  1.0
  H  H8  1  0.708  0.011  0.806  1.0
  H  H9  1  0.024  0.489  0.694  1.0
  H  H10  1  0.292  0.194  0.989  1.0
  H  H11  1  0.976  0.306  0.511  1.0
  O  O12  1  0.233  0.070  0.069  1.0
  O  O13  1  0.874  0.430  0.430  1.0
  O  O14  1  0.767  0.930  0.930  1.0
  O  O15  1  0.126  0.570  0.570  1.0
  F  F16  1  0.430  0.248  0.248  1.0
  F  F17  1  0.570  0.752  0.752  1.0
  F  F18  1  0.424  0.835  0.415  1.0
  F  F19  1  0.175  0.665  0.086  1.0
  F  F20  1  0.575  0.586  0.165  1.0
  F  F21  1  0.825  0.914  0.335  1.0
  F  F22  1  0.575  0.165  0.586  1.0
  F  F23  1  0.825  0.335  0.914  1.0
  F  F24  1  0.425  0.415  0.835  1.0
  F  F25  1  0.175  0.086  0.665  1.0
[/CIF]
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