The material structure described by Na3ScF6 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 7-coordinate geometry to two equivalent F(1), two equivalent F(3), and three equivalent F(2) atoms. In the second Na site, Na(2) 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 six equivalent Sc(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 37-45°. Sc(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form ScF6 octahedra that share corners with six equivalent Na(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 37-45°. There are three inequivalent F sites. In the first F site, F(1) is bonded to one Na(2), two equivalent Na(1), and one Sc(1) atom to form a mixture of distorted corner and edge-sharing FNa3Sc trigonal pyramids. In the second F site, F(2) is bonded in a 5-coordinate geometry to one Na(2), three equivalent Na(1), and one Sc(1) atom. In the third F site, F(3) is bonded to one Na(2), two equivalent Na(1), and one Sc(1) atom to form a mixture of distorted corner and edge-sharing FNa3Sc trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na3ScF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.518
_cell_length_b   5.781
_cell_length_c   8.016
_cell_angle_alpha   90.000
_cell_angle_beta   91.155
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   255.663
_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  0.019  0.560  0.741  1.0
  Na  Na1  1  0.481  0.060  0.759  1.0
  Na  Na2  1  0.981  0.440  0.259  1.0
  Na  Na3  1  0.519  0.940  0.241  1.0
  Na  Na4  1  0.500  0.500  0.000  1.0
  Na  Na5  1  0.000  0.000  0.500  1.0
  Sc  Sc6  1  0.500  0.500  0.500  1.0
  Sc  Sc7  1  0.000  0.000  0.000  1.0
  F  F8  1  0.672  0.212  0.420  1.0
  F  F9  1  0.828  0.712  0.080  1.0
  F  F10  1  0.328  0.788  0.580  1.0
  F  F11  1  0.172  0.288  0.920  1.0
  F  F12  1  0.200  0.321  0.556  1.0
  F  F13  1  0.300  0.821  0.944  1.0
  F  F14  1  0.800  0.679  0.444  1.0
  F  F15  1  0.700  0.179  0.056  1.0
  F  F16  1  0.129  0.069  0.233  1.0
  F  F17  1  0.371  0.569  0.267  1.0
  F  F18  1  0.871  0.931  0.767  1.0
  F  F19  1  0.629  0.431  0.733  1.0
[/CIF]
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The material structure described by Na3ScF6 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 7-coordinate geometry to two equivalent F(1), two equivalent F(3), and three equivalent F(2) atoms. In the second Na site, Na(2) 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 six equivalent Sc(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 37-45°. Sc(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form ScF6 octahedra that share corners with six equivalent Na(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 37-45°. There are three inequivalent F sites. In the first F site, F(1) is bonded to one Na(2), two equivalent Na(1), and one Sc(1) atom to form a mixture of distorted corner and edge-sharing FNa3Sc trigonal pyramids. In the second F site, F(2) is bonded in a 5-coordinate geometry to one Na(2), three equivalent Na(1), and one Sc(1) atom. In the third F site, F(3) is bonded to one Na(2), two equivalent Na(1), and one Sc(1) atom to form a mixture of distorted corner and edge-sharing FNa3Sc trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na3ScF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.518
_cell_length_b   5.781
_cell_length_c   8.016
_cell_angle_alpha   90.000
_cell_angle_beta   91.155
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   255.663
_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  0.019  0.560  0.741  1.0
  Na  Na1  1  0.481  0.060  0.759  1.0
  Na  Na2  1  0.981  0.440  0.259  1.0
  Na  Na3  1  0.519  0.940  0.241  1.0
  Na  Na4  1  0.500  0.500  0.000  1.0
  Na  Na5  1  0.000  0.000  0.500  1.0
  Sc  Sc6  1  0.500  0.500  0.500  1.0
  Sc  Sc7  1  0.000  0.000  0.000  1.0
  F  F8  1  0.672  0.212  0.420  1.0
  F  F9  1  0.828  0.712  0.080  1.0
  F  F10  1  0.328  0.788  0.580  1.0
  F  F11  1  0.172  0.288  0.920  1.0
  F  F12  1  0.200  0.321  0.556  1.0
  F  F13  1  0.300  0.821  0.944  1.0
  F  F14  1  0.800  0.679  0.444  1.0
  F  F15  1  0.700  0.179  0.056  1.0
  F  F16  1  0.129  0.069  0.233  1.0
  F  F17  1  0.371  0.569  0.267  1.0
  F  F18  1  0.871  0.931  0.767  1.0
  F  F19  1  0.629  0.431  0.733  1.0
[/CIF]
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