The material structure described by NaMnFeF6 is Hydrophilite-derived structured and crystallizes in the trigonal P321 space group. Na(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form NaF6 octahedra that share corners with four equivalent Fe(1)F6 octahedra, corners with six equivalent Mn(1)F6 octahedra, and  an edgeedge with one Fe(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 50-56°. Mn(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form MnF6 octahedra that share corners with two equivalent Fe(2)F6 octahedra, corners with six equivalent Na(1)F6 octahedra, and edges with two equivalent Fe(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 48-56°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to three equivalent F(1) and three equivalent F(3) atoms to form FeF6 octahedra that share corners with six equivalent Na(1)F6 octahedra and edges with three equivalent Mn(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 50-54°. In the second Fe site, Fe(2) is bonded to six equivalent F(2) atoms to form FeF6 octahedra that share corners with six equivalent Mn(1)F6 octahedra and edges with three equivalent Na(1)F6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are three inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Na(1), one Mn(1), and one Fe(1) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Na(1), one Mn(1), and one Fe(2) atom. In the third F site, F(3) is bonded in a trigonal planar geometry to one Na(1), one Mn(1), and one Fe(1) atom. is represented by the CIF file [CIF]
data_NaMnFeF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.188
_cell_length_b   9.188
_cell_length_c   5.103
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   373.076
_cell_formula_units_Z   3
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
  Na  Na0  1  0.626  0.000  0.000  1.0
  Na  Na1  1  0.000  0.626  0.000  1.0
  Na  Na2  1  0.374  0.374  0.000  1.0
  Mn  Mn3  1  0.298  0.000  0.500  1.0
  Mn  Mn4  1  0.000  0.298  0.500  1.0
  Mn  Mn5  1  0.702  0.702  0.500  1.0
  Fe  Fe6  1  0.333  0.667  0.500  1.0
  Fe  Fe7  1  0.667  0.333  0.500  1.0
  Fe  Fe8  1  0.000  0.000  0.000  1.0
  F  F9  1  0.131  0.536  0.287  1.0
  F  F10  1  0.464  0.595  0.287  1.0
  F  F11  1  0.536  0.131  0.713  1.0
  F  F12  1  0.405  0.869  0.287  1.0
  F  F13  1  0.595  0.464  0.713  1.0
  F  F14  1  0.869  0.405  0.713  1.0
  F  F15  1  0.104  0.202  0.221  1.0
  F  F16  1  0.798  0.903  0.221  1.0
  F  F17  1  0.202  0.104  0.779  1.0
  F  F18  1  0.097  0.896  0.221  1.0
  F  F19  1  0.903  0.798  0.779  1.0
  F  F20  1  0.896  0.097  0.779  1.0
  F  F21  1  0.459  0.231  0.289  1.0
  F  F22  1  0.769  0.227  0.289  1.0
  F  F23  1  0.231  0.459  0.711  1.0
  F  F24  1  0.773  0.541  0.289  1.0
  F  F25  1  0.227  0.769  0.711  1.0
  F  F26  1  0.541  0.773  0.711  1.0
[/CIF]
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The material structure described by NaMnFeF6 is Hydrophilite-derived structured and crystallizes in the trigonal P321 space group. Na(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form NaF6 octahedra that share corners with four equivalent Fe(1)F6 octahedra, corners with six equivalent Mn(1)F6 octahedra, and  an edgeedge with one Fe(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 50-56°. Mn(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form MnF6 octahedra that share corners with two equivalent Fe(2)F6 octahedra, corners with six equivalent Na(1)F6 octahedra, and edges with two equivalent Fe(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 48-56°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to three equivalent F(1) and three equivalent F(3) atoms to form FeF6 octahedra that share corners with six equivalent Na(1)F6 octahedra and edges with three equivalent Mn(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 50-54°. In the second Fe site, Fe(2) is bonded to six equivalent F(2) atoms to form FeF6 octahedra that share corners with six equivalent Mn(1)F6 octahedra and edges with three equivalent Na(1)F6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are three inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Na(1), one Mn(1), and one Fe(1) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Na(1), one Mn(1), and one Fe(2) atom. In the third F site, F(3) is bonded in a trigonal planar geometry to one Na(1), one Mn(1), and one Fe(1) atom. is represented by the CIF file [CIF]
data_NaMnFeF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.188
_cell_length_b   9.188
_cell_length_c   5.103
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   373.076
_cell_formula_units_Z   3
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
  Na  Na0  1  0.626  0.000  0.000  1.0
  Na  Na1  1  0.000  0.626  0.000  1.0
  Na  Na2  1  0.374  0.374  0.000  1.0
  Mn  Mn3  1  0.298  0.000  0.500  1.0
  Mn  Mn4  1  0.000  0.298  0.500  1.0
  Mn  Mn5  1  0.702  0.702  0.500  1.0
  Fe  Fe6  1  0.333  0.667  0.500  1.0
  Fe  Fe7  1  0.667  0.333  0.500  1.0
  Fe  Fe8  1  0.000  0.000  0.000  1.0
  F  F9  1  0.131  0.536  0.287  1.0
  F  F10  1  0.464  0.595  0.287  1.0
  F  F11  1  0.536  0.131  0.713  1.0
  F  F12  1  0.405  0.869  0.287  1.0
  F  F13  1  0.595  0.464  0.713  1.0
  F  F14  1  0.869  0.405  0.713  1.0
  F  F15  1  0.104  0.202  0.221  1.0
  F  F16  1  0.798  0.903  0.221  1.0
  F  F17  1  0.202  0.104  0.779  1.0
  F  F18  1  0.097  0.896  0.221  1.0
  F  F19  1  0.903  0.798  0.779  1.0
  F  F20  1  0.896  0.097  0.779  1.0
  F  F21  1  0.459  0.231  0.289  1.0
  F  F22  1  0.769  0.227  0.289  1.0
  F  F23  1  0.231  0.459  0.711  1.0
  F  F24  1  0.773  0.541  0.289  1.0
  F  F25  1  0.227  0.769  0.711  1.0
  F  F26  1  0.541  0.773  0.711  1.0
[/CIF]
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