The structure described by Na2FeCuF7 crystallizes in the monoclinic C2/c space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded in a 8-coordinate geometry to two equivalent F(2), two equivalent F(3), two equivalent F(4), and two equivalent F(7) atoms. In the second Na site, Na(2) is bonded in a 8-coordinate geometry to two equivalent F(2), two equivalent F(4), two equivalent F(5), and two equivalent F(6) atoms. In the third Na site, Na(3) is bonded in a 7-coordinate geometry to one F(1), one F(2), one F(3), one F(6), one F(7), and two equivalent F(5) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent F(4), two equivalent F(5), and two equivalent F(7) atoms to form FeF6 octahedra that share corners with two equivalent Cu(1)F6 octahedra and corners with two equivalent Cu(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 43-48°. In the second Fe site, Fe(2) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(6) atoms to form FeF6 octahedra that share corners with two equivalent Cu(1)F6 octahedra and corners with two equivalent Cu(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 38-51°. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent F(1), two equivalent F(3), and two equivalent F(7) atoms to form CuF6 octahedra that share corners with two equivalent Fe(1)F6 octahedra, corners with two equivalent Fe(2)F6 octahedra, and corners with two equivalent Cu(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 38-48°. In the second Cu site, Cu(2) is bonded to two equivalent F(3), two equivalent F(4), and two equivalent F(6) atoms to form CuF6 octahedra that share corners with two equivalent Fe(1)F6 octahedra, corners with two equivalent Fe(2)F6 octahedra, and corners with two equivalent Cu(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 43-51°. There are seven inequivalent F sites. In the first F site, F(1) is bonded in a 3-coordinate geometry to one Na(3), one Fe(2), and one Cu(1) atom. In the second F site, F(7) is bonded in a 4-coordinate geometry to one Na(1), one Na(3), one Fe(1), and one Cu(1) atom. In the third F site, F(2) is bonded to one Na(1), one Na(2), one Na(3), and one Fe(2) atom to form a mixture of edge and corner-sharing FNa3Fe tetrahedra. In the fourth F site, F(3) is bonded in a 2-coordinate geometry to one Na(1), one Na(3), one Cu(1), and one Cu(2) atom. In the fifth F site, F(4) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), one Fe(1), and one Cu(2) atom. In the sixth F site, F(5) is bonded to one Na(2), two equivalent Na(3), and one Fe(1) atom to form a mixture of distorted edge and corner-sharing FNa3Fe tetrahedra. In the seventh F site, F(6) is bonded in a 4-coordinate geometry to one Na(2), one Na(3), one Fe(2), and one Cu(2) atom. is represented by the CIF card [CIF]
data_Na2FeCuF7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.321
_cell_length_b   7.321
_cell_length_c   13.103
_cell_angle_alpha   73.156
_cell_angle_beta   73.156
_cell_angle_gamma   61.299
_symmetry_Int_Tables_number   1
_cell_volume   579.956
_cell_formula_units_Z   4
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  0.500  0.500  0.500  1.0
  Na  Na2  1  0.271  0.729  0.750  1.0
  Na  Na3  1  0.729  0.271  0.250  1.0
  Na  Na4  1  0.208  0.286  0.254  1.0
  Na  Na5  1  0.286  0.208  0.754  1.0
  Na  Na6  1  0.792  0.714  0.746  1.0
  Na  Na7  1  0.714  0.792  0.246  1.0
  Fe  Fe8  1  0.000  0.500  0.000  1.0
  Fe  Fe9  1  0.257  0.743  0.250  1.0
  Fe  Fe10  1  0.500  0.000  0.500  1.0
  Fe  Fe11  1  0.743  0.257  0.750  1.0
  Cu  Cu12  1  0.500  0.000  0.000  1.0
  Cu  Cu13  1  0.000  0.500  0.500  1.0
  Cu  Cu14  1  0.000  0.000  0.500  1.0
  Cu  Cu15  1  0.000  0.000  0.000  1.0
  F  F16  1  0.578  0.105  0.848  1.0
  F  F17  1  0.895  0.422  0.652  1.0
  F  F18  1  0.422  0.895  0.152  1.0
  F  F19  1  0.105  0.578  0.348  1.0
  F  F20  1  0.501  0.403  0.674  1.0
  F  F21  1  0.597  0.499  0.826  1.0
  F  F22  1  0.499  0.597  0.326  1.0
  F  F23  1  0.403  0.501  0.174  1.0
  F  F24  1  0.294  0.958  0.951  1.0
  F  F25  1  0.042  0.706  0.549  1.0
  F  F26  1  0.706  0.042  0.049  1.0
  F  F27  1  0.958  0.294  0.451  1.0
  F  F28  1  0.279  0.897  0.535  1.0
  F  F29  1  0.103  0.721  0.965  1.0
  F  F30  1  0.721  0.103  0.465  1.0
  F  F31  1  0.897  0.279  0.035  1.0
  F  F32  1  0.087  0.498  0.842  1.0
  F  F33  1  0.502  0.913  0.658  1.0
  F  F34  1  0.913  0.502  0.158  1.0
  F  F35  1  0.498  0.087  0.342  1.0
  F  F36  1  0.986  0.119  0.823  1.0
  F  F37  1  0.881  0.014  0.677  1.0
  F  F38  1  0.014  0.881  0.177  1.0
  F  F39  1  0.119  0.986  0.323  1.0
  F  F40  1  0.282  0.312  0.032  1.0
  F  F41  1  0.688  0.718  0.468  1.0
  F  F42  1  0.718  0.688  0.968  1.0
  F  F43  1  0.312  0.282  0.532  1.0
[/CIF]
.
The structure described by Na2FeCuF7 crystallizes in the monoclinic C2/c space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded in a 8-coordinate geometry to two equivalent F(2), two equivalent F(3), two equivalent F(4), and two equivalent F(7) atoms. In the second Na site, Na(2) is bonded in a 8-coordinate geometry to two equivalent F(2), two equivalent F(4), two equivalent F(5), and two equivalent F(6) atoms. In the third Na site, Na(3) is bonded in a 7-coordinate geometry to one F(1), one F(2), one F(3), one F(6), one F(7), and two equivalent F(5) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent F(4), two equivalent F(5), and two equivalent F(7) atoms to form FeF6 octahedra that share corners with two equivalent Cu(1)F6 octahedra and corners with two equivalent Cu(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 43-48°. In the second Fe site, Fe(2) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(6) atoms to form FeF6 octahedra that share corners with two equivalent Cu(1)F6 octahedra and corners with two equivalent Cu(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 38-51°. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent F(1), two equivalent F(3), and two equivalent F(7) atoms to form CuF6 octahedra that share corners with two equivalent Fe(1)F6 octahedra, corners with two equivalent Fe(2)F6 octahedra, and corners with two equivalent Cu(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 38-48°. In the second Cu site, Cu(2) is bonded to two equivalent F(3), two equivalent F(4), and two equivalent F(6) atoms to form CuF6 octahedra that share corners with two equivalent Fe(1)F6 octahedra, corners with two equivalent Fe(2)F6 octahedra, and corners with two equivalent Cu(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 43-51°. There are seven inequivalent F sites. In the first F site, F(1) is bonded in a 3-coordinate geometry to one Na(3), one Fe(2), and one Cu(1) atom. In the second F site, F(7) is bonded in a 4-coordinate geometry to one Na(1), one Na(3), one Fe(1), and one Cu(1) atom. In the third F site, F(2) is bonded to one Na(1), one Na(2), one Na(3), and one Fe(2) atom to form a mixture of edge and corner-sharing FNa3Fe tetrahedra. In the fourth F site, F(3) is bonded in a 2-coordinate geometry to one Na(1), one Na(3), one Cu(1), and one Cu(2) atom. In the fifth F site, F(4) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), one Fe(1), and one Cu(2) atom. In the sixth F site, F(5) is bonded to one Na(2), two equivalent Na(3), and one Fe(1) atom to form a mixture of distorted edge and corner-sharing FNa3Fe tetrahedra. In the seventh F site, F(6) is bonded in a 4-coordinate geometry to one Na(2), one Na(3), one Fe(2), and one Cu(2) atom. is represented by the CIF card [CIF]
data_Na2FeCuF7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.321
_cell_length_b   7.321
_cell_length_c   13.103
_cell_angle_alpha   73.156
_cell_angle_beta   73.156
_cell_angle_gamma   61.299
_symmetry_Int_Tables_number   1
_cell_volume   579.956
_cell_formula_units_Z   4
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  0.500  0.500  0.500  1.0
  Na  Na2  1  0.271  0.729  0.750  1.0
  Na  Na3  1  0.729  0.271  0.250  1.0
  Na  Na4  1  0.208  0.286  0.254  1.0
  Na  Na5  1  0.286  0.208  0.754  1.0
  Na  Na6  1  0.792  0.714  0.746  1.0
  Na  Na7  1  0.714  0.792  0.246  1.0
  Fe  Fe8  1  0.000  0.500  0.000  1.0
  Fe  Fe9  1  0.257  0.743  0.250  1.0
  Fe  Fe10  1  0.500  0.000  0.500  1.0
  Fe  Fe11  1  0.743  0.257  0.750  1.0
  Cu  Cu12  1  0.500  0.000  0.000  1.0
  Cu  Cu13  1  0.000  0.500  0.500  1.0
  Cu  Cu14  1  0.000  0.000  0.500  1.0
  Cu  Cu15  1  0.000  0.000  0.000  1.0
  F  F16  1  0.578  0.105  0.848  1.0
  F  F17  1  0.895  0.422  0.652  1.0
  F  F18  1  0.422  0.895  0.152  1.0
  F  F19  1  0.105  0.578  0.348  1.0
  F  F20  1  0.501  0.403  0.674  1.0
  F  F21  1  0.597  0.499  0.826  1.0
  F  F22  1  0.499  0.597  0.326  1.0
  F  F23  1  0.403  0.501  0.174  1.0
  F  F24  1  0.294  0.958  0.951  1.0
  F  F25  1  0.042  0.706  0.549  1.0
  F  F26  1  0.706  0.042  0.049  1.0
  F  F27  1  0.958  0.294  0.451  1.0
  F  F28  1  0.279  0.897  0.535  1.0
  F  F29  1  0.103  0.721  0.965  1.0
  F  F30  1  0.721  0.103  0.465  1.0
  F  F31  1  0.897  0.279  0.035  1.0
  F  F32  1  0.087  0.498  0.842  1.0
  F  F33  1  0.502  0.913  0.658  1.0
  F  F34  1  0.913  0.502  0.158  1.0
  F  F35  1  0.498  0.087  0.342  1.0
  F  F36  1  0.986  0.119  0.823  1.0
  F  F37  1  0.881  0.014  0.677  1.0
  F  F38  1  0.014  0.881  0.177  1.0
  F  F39  1  0.119  0.986  0.323  1.0
  F  F40  1  0.282  0.312  0.032  1.0
  F  F41  1  0.688  0.718  0.468  1.0
  F  F42  1  0.718  0.688  0.968  1.0
  F  F43  1  0.312  0.282  0.532  1.0
[/CIF]
.