The compound described by Na2ScCuF7 crystallizes in the orthorhombic Pnma 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(4), and two equivalent F(5) atoms to form NaF6 octahedra that share corners with two equivalent Na(2)F7 hexagonal pyramids, corners with two equivalent Sc(1)F6 octahedra, corners with two equivalent Cu(1)F6 octahedra, edges with two equivalent Na(2)F7 hexagonal pyramids, edges with two equivalent Na(1)F6 octahedra, and edges with two equivalent Sc(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 61-68°. In the second Na site, Na(2) is bonded to one F(3), one F(4), one F(5), two equivalent F(1), and two equivalent F(2) atoms to form NaF7 hexagonal pyramids that share corners with two equivalent Na(1)F6 octahedra, corners with two equivalent Sc(1)F6 octahedra, corners with two equivalent Cu(1)F6 octahedra, edges with two equivalent Na(1)F6 octahedra, edges with two equivalent Sc(1)F6 octahedra, and edges with two equivalent Cu(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 52-71°. Sc(1) is bonded to one F(4), one F(5), two equivalent F(1), and two equivalent F(2) atoms to form ScF6 octahedra that share corners with two equivalent Na(2)F7 hexagonal pyramids, corners with two equivalent Na(1)F6 octahedra, corners with four equivalent Cu(1)F6 octahedra, edges with two equivalent Na(2)F7 hexagonal pyramids, and edges with two equivalent Na(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 35-61°. Cu(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form CuF6 octahedra that share corners with two equivalent Na(2)F7 hexagonal pyramids, corners with two equivalent Na(1)F6 octahedra, corners with two equivalent Cu(1)F6 octahedra, corners with four equivalent Sc(1)F6 octahedra, and edges with two equivalent Na(2)F7 hexagonal pyramids. The corner-sharing octahedral tilt angles range from 35-68°. There are five inequivalent F sites. In the first F site, F(3) is bonded in a distorted trigonal non-coplanar geometry to one Na(2) and two equivalent Cu(1) atoms. In the second F site, F(4) is bonded in a distorted rectangular see-saw-like geometry to one Na(2), two equivalent Na(1), and one Sc(1) atom. In the third F site, F(5) is bonded to one Na(2), two equivalent Na(1), and one Sc(1) atom to form FNa3Sc tetrahedra that share corners with two equivalent F(5)Na3Sc tetrahedra, corners with four equivalent F(1)Na2ScCu tetrahedra, and edges with two equivalent F(1)Na2ScCu tetrahedra. In the fourth F site, F(1) is bonded to one Na(1), one Na(2), one Sc(1), and one Cu(1) atom to form distorted FNa2ScCu tetrahedra that share corners with two equivalent F(5)Na3Sc tetrahedra, corners with four equivalent F(1)Na2ScCu tetrahedra, and  an edgeedge with one F(5)Na3Sc tetrahedra. In the fifth F site, F(2) is bonded in a 3-coordinate geometry to one Na(2), one Sc(1), and one Cu(1) atom. is represented by the CIF card [CIF]
data_Na2ScCuF7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.343
_cell_length_b   7.773
_cell_length_c   10.640
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   607.240
_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  0.000  0.500  0.000  1.0
  Na  Na1  1  0.500  0.500  0.000  1.0
  Na  Na2  1  0.000  0.000  0.500  1.0
  Na  Na3  1  0.500  0.000  0.500  1.0
  Na  Na4  1  0.250  0.216  0.762  1.0
  Na  Na5  1  0.250  0.284  0.262  1.0
  Na  Na6  1  0.750  0.716  0.738  1.0
  Na  Na7  1  0.750  0.784  0.238  1.0
  Sc  Sc8  1  0.250  0.722  0.768  1.0
  Sc  Sc9  1  0.750  0.222  0.732  1.0
  Sc  Sc10  1  0.750  0.278  0.232  1.0
  Sc  Sc11  1  0.250  0.778  0.268  1.0
  Cu  Cu12  1  0.500  0.500  0.500  1.0
  Cu  Cu13  1  0.000  0.500  0.500  1.0
  Cu  Cu14  1  0.500  0.000  0.000  1.0
  Cu  Cu15  1  0.000  0.000  0.000  1.0
  F  F16  1  0.530  0.264  0.621  1.0
  F  F17  1  0.030  0.736  0.379  1.0
  F  F18  1  0.470  0.764  0.879  1.0
  F  F19  1  0.970  0.236  0.121  1.0
  F  F20  1  0.470  0.736  0.379  1.0
  F  F21  1  0.970  0.264  0.621  1.0
  F  F22  1  0.530  0.236  0.121  1.0
  F  F23  1  0.030  0.764  0.879  1.0
  F  F24  1  0.447  0.644  0.644  1.0
  F  F25  1  0.947  0.356  0.356  1.0
  F  F26  1  0.553  0.144  0.856  1.0
  F  F27  1  0.053  0.856  0.144  1.0
  F  F28  1  0.553  0.356  0.356  1.0
  F  F29  1  0.053  0.644  0.644  1.0
  F  F30  1  0.447  0.856  0.144  1.0
  F  F31  1  0.947  0.144  0.856  1.0
  F  F32  1  0.250  0.065  0.967  1.0
  F  F33  1  0.750  0.935  0.033  1.0
  F  F34  1  0.750  0.565  0.533  1.0
  F  F35  1  0.250  0.435  0.467  1.0
  F  F36  1  0.250  0.948  0.671  1.0
  F  F37  1  0.750  0.052  0.329  1.0
  F  F38  1  0.750  0.448  0.829  1.0
  F  F39  1  0.250  0.552  0.171  1.0
  F  F40  1  0.250  0.483  0.856  1.0
  F  F41  1  0.750  0.517  0.144  1.0
  F  F42  1  0.750  0.983  0.644  1.0
  F  F43  1  0.250  0.017  0.356  1.0
[/CIF]
.
The compound described by Na2ScCuF7 crystallizes in the orthorhombic Pnma 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(4), and two equivalent F(5) atoms to form NaF6 octahedra that share corners with two equivalent Na(2)F7 hexagonal pyramids, corners with two equivalent Sc(1)F6 octahedra, corners with two equivalent Cu(1)F6 octahedra, edges with two equivalent Na(2)F7 hexagonal pyramids, edges with two equivalent Na(1)F6 octahedra, and edges with two equivalent Sc(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 61-68°. In the second Na site, Na(2) is bonded to one F(3), one F(4), one F(5), two equivalent F(1), and two equivalent F(2) atoms to form NaF7 hexagonal pyramids that share corners with two equivalent Na(1)F6 octahedra, corners with two equivalent Sc(1)F6 octahedra, corners with two equivalent Cu(1)F6 octahedra, edges with two equivalent Na(1)F6 octahedra, edges with two equivalent Sc(1)F6 octahedra, and edges with two equivalent Cu(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 52-71°. Sc(1) is bonded to one F(4), one F(5), two equivalent F(1), and two equivalent F(2) atoms to form ScF6 octahedra that share corners with two equivalent Na(2)F7 hexagonal pyramids, corners with two equivalent Na(1)F6 octahedra, corners with four equivalent Cu(1)F6 octahedra, edges with two equivalent Na(2)F7 hexagonal pyramids, and edges with two equivalent Na(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 35-61°. Cu(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form CuF6 octahedra that share corners with two equivalent Na(2)F7 hexagonal pyramids, corners with two equivalent Na(1)F6 octahedra, corners with two equivalent Cu(1)F6 octahedra, corners with four equivalent Sc(1)F6 octahedra, and edges with two equivalent Na(2)F7 hexagonal pyramids. The corner-sharing octahedral tilt angles range from 35-68°. There are five inequivalent F sites. In the first F site, F(3) is bonded in a distorted trigonal non-coplanar geometry to one Na(2) and two equivalent Cu(1) atoms. In the second F site, F(4) is bonded in a distorted rectangular see-saw-like geometry to one Na(2), two equivalent Na(1), and one Sc(1) atom. In the third F site, F(5) is bonded to one Na(2), two equivalent Na(1), and one Sc(1) atom to form FNa3Sc tetrahedra that share corners with two equivalent F(5)Na3Sc tetrahedra, corners with four equivalent F(1)Na2ScCu tetrahedra, and edges with two equivalent F(1)Na2ScCu tetrahedra. In the fourth F site, F(1) is bonded to one Na(1), one Na(2), one Sc(1), and one Cu(1) atom to form distorted FNa2ScCu tetrahedra that share corners with two equivalent F(5)Na3Sc tetrahedra, corners with four equivalent F(1)Na2ScCu tetrahedra, and  an edgeedge with one F(5)Na3Sc tetrahedra. In the fifth F site, F(2) is bonded in a 3-coordinate geometry to one Na(2), one Sc(1), and one Cu(1) atom. is represented by the CIF card [CIF]
data_Na2ScCuF7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.343
_cell_length_b   7.773
_cell_length_c   10.640
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   607.240
_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  0.000  0.500  0.000  1.0
  Na  Na1  1  0.500  0.500  0.000  1.0
  Na  Na2  1  0.000  0.000  0.500  1.0
  Na  Na3  1  0.500  0.000  0.500  1.0
  Na  Na4  1  0.250  0.216  0.762  1.0
  Na  Na5  1  0.250  0.284  0.262  1.0
  Na  Na6  1  0.750  0.716  0.738  1.0
  Na  Na7  1  0.750  0.784  0.238  1.0
  Sc  Sc8  1  0.250  0.722  0.768  1.0
  Sc  Sc9  1  0.750  0.222  0.732  1.0
  Sc  Sc10  1  0.750  0.278  0.232  1.0
  Sc  Sc11  1  0.250  0.778  0.268  1.0
  Cu  Cu12  1  0.500  0.500  0.500  1.0
  Cu  Cu13  1  0.000  0.500  0.500  1.0
  Cu  Cu14  1  0.500  0.000  0.000  1.0
  Cu  Cu15  1  0.000  0.000  0.000  1.0
  F  F16  1  0.530  0.264  0.621  1.0
  F  F17  1  0.030  0.736  0.379  1.0
  F  F18  1  0.470  0.764  0.879  1.0
  F  F19  1  0.970  0.236  0.121  1.0
  F  F20  1  0.470  0.736  0.379  1.0
  F  F21  1  0.970  0.264  0.621  1.0
  F  F22  1  0.530  0.236  0.121  1.0
  F  F23  1  0.030  0.764  0.879  1.0
  F  F24  1  0.447  0.644  0.644  1.0
  F  F25  1  0.947  0.356  0.356  1.0
  F  F26  1  0.553  0.144  0.856  1.0
  F  F27  1  0.053  0.856  0.144  1.0
  F  F28  1  0.553  0.356  0.356  1.0
  F  F29  1  0.053  0.644  0.644  1.0
  F  F30  1  0.447  0.856  0.144  1.0
  F  F31  1  0.947  0.144  0.856  1.0
  F  F32  1  0.250  0.065  0.967  1.0
  F  F33  1  0.750  0.935  0.033  1.0
  F  F34  1  0.750  0.565  0.533  1.0
  F  F35  1  0.250  0.435  0.467  1.0
  F  F36  1  0.250  0.948  0.671  1.0
  F  F37  1  0.750  0.052  0.329  1.0
  F  F38  1  0.750  0.448  0.829  1.0
  F  F39  1  0.250  0.552  0.171  1.0
  F  F40  1  0.250  0.483  0.856  1.0
  F  F41  1  0.750  0.517  0.144  1.0
  F  F42  1  0.750  0.983  0.644  1.0
  F  F43  1  0.250  0.017  0.356  1.0
[/CIF]
.