The crystal structure described by NaCu3F7 crystallizes in the monoclinic C2/c space group. Na(1) is bonded in a 8-coordinate geometry to two equivalent F(3), two equivalent F(4), and four equivalent F(2) atoms. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent F(2), two equivalent F(3), and two equivalent F(4) atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedral tilt angles range from 44-59°. In the second Cu site, Cu(2) is bonded to two equivalent F(1), two equivalent F(3), and two equivalent F(4) atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedral tilt angles range from 44-59°. In the third Cu site, Cu(3) is bonded in a square co-planar geometry to two equivalent F(2) and two equivalent F(3) atoms. There are four inequivalent F sites. In the first F site, F(1) is bonded in a bent 120 degrees geometry to two equivalent Cu(2) atoms. In the second F site, F(2) is bonded to two equivalent Na(1), one Cu(1), and one Cu(3) atom to form a mixture of distorted corner and edge-sharing FNa2Cu2 tetrahedra. In the third F site, F(3) is bonded in a 4-coordinate geometry to one Na(1), one Cu(1), one Cu(2), and one Cu(3) atom. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to one Na(1), one Cu(1), and one Cu(2) atom. is represented by the CIF card [CIF]
data_NaCu3F7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.042
_cell_length_b   7.042
_cell_length_c   6.877
_cell_angle_alpha   63.899
_cell_angle_beta   63.900
_cell_angle_gamma   61.996
_symmetry_Int_Tables_number   1
_cell_volume   258.381
_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  0.500  0.500  0.500  1.0
  Cu  Cu2  1  0.500  1.000  0.500  1.0
  Cu  Cu3  1  0.000  0.500  1.000  1.0
  Cu  Cu4  1  0.000  1.000  0.500  1.0
  Cu  Cu5  1  0.000  1.000  0.000  1.0
  Cu  Cu6  1  1.000  0.500  0.500  1.0
  Cu  Cu7  1  0.500  0.000  1.000  1.0
  F  F8  1  0.111  0.889  0.250  1.0
  F  F9  1  0.889  0.111  0.750  1.0
  F  F10  1  0.621  0.688  0.107  1.0
  F  F11  1  0.312  0.379  0.393  1.0
  F  F12  1  0.379  0.312  0.893  1.0
  F  F13  1  0.688  0.621  0.607  1.0
  F  F14  1  0.630  0.029  0.180  1.0
  F  F15  1  0.971  0.370  0.320  1.0
  F  F16  1  0.885  0.303  0.002  1.0
  F  F17  1  0.697  0.115  0.498  1.0
  F  F18  1  0.115  0.697  0.998  1.0
  F  F19  1  0.303  0.885  0.502  1.0
  F  F20  1  0.029  0.630  0.680  1.0
  F  F21  1  0.370  0.971  0.820  1.0
[/CIF]
.
The crystal structure described by NaCu3F7 crystallizes in the monoclinic C2/c space group. Na(1) is bonded in a 8-coordinate geometry to two equivalent F(3), two equivalent F(4), and four equivalent F(2) atoms. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent F(2), two equivalent F(3), and two equivalent F(4) atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedral tilt angles range from 44-59°. In the second Cu site, Cu(2) is bonded to two equivalent F(1), two equivalent F(3), and two equivalent F(4) atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedral tilt angles range from 44-59°. In the third Cu site, Cu(3) is bonded in a square co-planar geometry to two equivalent F(2) and two equivalent F(3) atoms. There are four inequivalent F sites. In the first F site, F(1) is bonded in a bent 120 degrees geometry to two equivalent Cu(2) atoms. In the second F site, F(2) is bonded to two equivalent Na(1), one Cu(1), and one Cu(3) atom to form a mixture of distorted corner and edge-sharing FNa2Cu2 tetrahedra. In the third F site, F(3) is bonded in a 4-coordinate geometry to one Na(1), one Cu(1), one Cu(2), and one Cu(3) atom. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to one Na(1), one Cu(1), and one Cu(2) atom. is represented by the CIF card [CIF]
data_NaCu3F7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.042
_cell_length_b   7.042
_cell_length_c   6.877
_cell_angle_alpha   63.899
_cell_angle_beta   63.900
_cell_angle_gamma   61.996
_symmetry_Int_Tables_number   1
_cell_volume   258.381
_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  0.500  0.500  0.500  1.0
  Cu  Cu2  1  0.500  1.000  0.500  1.0
  Cu  Cu3  1  0.000  0.500  1.000  1.0
  Cu  Cu4  1  0.000  1.000  0.500  1.0
  Cu  Cu5  1  0.000  1.000  0.000  1.0
  Cu  Cu6  1  1.000  0.500  0.500  1.0
  Cu  Cu7  1  0.500  0.000  1.000  1.0
  F  F8  1  0.111  0.889  0.250  1.0
  F  F9  1  0.889  0.111  0.750  1.0
  F  F10  1  0.621  0.688  0.107  1.0
  F  F11  1  0.312  0.379  0.393  1.0
  F  F12  1  0.379  0.312  0.893  1.0
  F  F13  1  0.688  0.621  0.607  1.0
  F  F14  1  0.630  0.029  0.180  1.0
  F  F15  1  0.971  0.370  0.320  1.0
  F  F16  1  0.885  0.303  0.002  1.0
  F  F17  1  0.697  0.115  0.498  1.0
  F  F18  1  0.115  0.697  0.998  1.0
  F  F19  1  0.303  0.885  0.502  1.0
  F  F20  1  0.029  0.630  0.680  1.0
  F  F21  1  0.370  0.971  0.820  1.0
[/CIF]
.