The material structure described by Na2MnFeF7 crystallizes in the orthorhombic Imma space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded to two equivalent F(1), two equivalent F(3), and four equivalent F(2) atoms to form distorted NaF8 hexagonal bipyramids that share corners with two equivalent Na(1)F8 hexagonal bipyramids, corners with two equivalent Fe(1)F6 octahedra, edges with two equivalent Fe(1)F6 octahedra, and edges with four equivalent Mn(1)F6 octahedra. The corner-sharing octahedral tilt angles are 52°. In the second Na site, Na(2) is bonded in a distorted body-centered cubic geometry to four equivalent F(1) and four equivalent F(2) atoms. Mn(1) is bonded to two equivalent F(3) and four equivalent F(2) atoms to form MnF6 octahedra that share corners with two equivalent Mn(1)F6 octahedra, corners with four equivalent Fe(1)F6 octahedra, and edges with four equivalent Na(1)F8 hexagonal bipyramids. The corner-sharing octahedral tilt angles range from 41-53°. Fe(1) is bonded to two equivalent F(1) and four equivalent F(2) atoms to form FeF6 octahedra that share corners with two equivalent Na(1)F8 hexagonal bipyramids, corners with four equivalent Mn(1)F6 octahedra, and edges with two equivalent Na(1)F8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 41°. There are three inequivalent F sites. In the first F site, F(1) is bonded to one Na(1), two equivalent Na(2), and one Fe(1) atom to form a mixture of distorted corner and edge-sharing FNa3Fe tetrahedra. In the second F site, F(2) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), one Mn(1), and one Fe(1) atom. In the third F site, F(3) is bonded in a distorted bent 120 degrees geometry to two equivalent Na(1) and two equivalent Mn(1) atoms. is represented by the CIF file [CIF]
data_Na2MnFeF7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.612
_cell_length_b   7.612
_cell_length_c   7.612
_cell_angle_alpha   121.125
_cell_angle_beta   119.115
_cell_angle_gamma   89.801
_symmetry_Int_Tables_number   1
_cell_volume   311.168
_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
  Na  Na0  1  0.500  0.500  0.000  1.0
  Na  Na1  1  0.000  0.000  0.000  1.0
  Na  Na2  1  0.000  0.500  0.000  1.0
  Na  Na3  1  0.000  0.000  0.500  1.0
  Mn  Mn4  1  0.500  0.500  0.500  1.0
  Mn  Mn5  1  0.500  0.000  0.000  1.0
  Fe  Fe6  1  0.000  0.500  0.500  1.0
  Fe  Fe7  1  0.500  0.000  0.500  1.0
  F  F8  1  0.859  0.587  0.272  1.0
  F  F9  1  0.185  0.913  0.272  1.0
  F  F10  1  0.174  0.805  0.754  1.0
  F  F11  1  0.449  0.695  0.369  1.0
  F  F12  1  0.449  0.080  0.754  1.0
  F  F13  1  0.174  0.420  0.369  1.0
  F  F14  1  0.826  0.580  0.631  1.0
  F  F15  1  0.551  0.920  0.246  1.0
  F  F16  1  0.551  0.305  0.631  1.0
  F  F17  1  0.826  0.195  0.246  1.0
  F  F18  1  0.379  0.250  0.129  1.0
  F  F19  1  0.141  0.413  0.728  1.0
  F  F20  1  0.815  0.087  0.728  1.0
  F  F21  1  0.621  0.750  0.871  1.0
[/CIF]
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The material structure described by Na2MnFeF7 crystallizes in the orthorhombic Imma space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded to two equivalent F(1), two equivalent F(3), and four equivalent F(2) atoms to form distorted NaF8 hexagonal bipyramids that share corners with two equivalent Na(1)F8 hexagonal bipyramids, corners with two equivalent Fe(1)F6 octahedra, edges with two equivalent Fe(1)F6 octahedra, and edges with four equivalent Mn(1)F6 octahedra. The corner-sharing octahedral tilt angles are 52°. In the second Na site, Na(2) is bonded in a distorted body-centered cubic geometry to four equivalent F(1) and four equivalent F(2) atoms. Mn(1) is bonded to two equivalent F(3) and four equivalent F(2) atoms to form MnF6 octahedra that share corners with two equivalent Mn(1)F6 octahedra, corners with four equivalent Fe(1)F6 octahedra, and edges with four equivalent Na(1)F8 hexagonal bipyramids. The corner-sharing octahedral tilt angles range from 41-53°. Fe(1) is bonded to two equivalent F(1) and four equivalent F(2) atoms to form FeF6 octahedra that share corners with two equivalent Na(1)F8 hexagonal bipyramids, corners with four equivalent Mn(1)F6 octahedra, and edges with two equivalent Na(1)F8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 41°. There are three inequivalent F sites. In the first F site, F(1) is bonded to one Na(1), two equivalent Na(2), and one Fe(1) atom to form a mixture of distorted corner and edge-sharing FNa3Fe tetrahedra. In the second F site, F(2) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), one Mn(1), and one Fe(1) atom. In the third F site, F(3) is bonded in a distorted bent 120 degrees geometry to two equivalent Na(1) and two equivalent Mn(1) atoms. is represented by the CIF file [CIF]
data_Na2MnFeF7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.612
_cell_length_b   7.612
_cell_length_c   7.612
_cell_angle_alpha   121.125
_cell_angle_beta   119.115
_cell_angle_gamma   89.801
_symmetry_Int_Tables_number   1
_cell_volume   311.168
_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
  Na  Na0  1  0.500  0.500  0.000  1.0
  Na  Na1  1  0.000  0.000  0.000  1.0
  Na  Na2  1  0.000  0.500  0.000  1.0
  Na  Na3  1  0.000  0.000  0.500  1.0
  Mn  Mn4  1  0.500  0.500  0.500  1.0
  Mn  Mn5  1  0.500  0.000  0.000  1.0
  Fe  Fe6  1  0.000  0.500  0.500  1.0
  Fe  Fe7  1  0.500  0.000  0.500  1.0
  F  F8  1  0.859  0.587  0.272  1.0
  F  F9  1  0.185  0.913  0.272  1.0
  F  F10  1  0.174  0.805  0.754  1.0
  F  F11  1  0.449  0.695  0.369  1.0
  F  F12  1  0.449  0.080  0.754  1.0
  F  F13  1  0.174  0.420  0.369  1.0
  F  F14  1  0.826  0.580  0.631  1.0
  F  F15  1  0.551  0.920  0.246  1.0
  F  F16  1  0.551  0.305  0.631  1.0
  F  F17  1  0.826  0.195  0.246  1.0
  F  F18  1  0.379  0.250  0.129  1.0
  F  F19  1  0.141  0.413  0.728  1.0
  F  F20  1  0.815  0.087  0.728  1.0
  F  F21  1  0.621  0.750  0.871  1.0
[/CIF]
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