The material described by Na3ScBr6 is Ilmenite-like structured and crystallizes in the trigonal P-31c space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded to six equivalent Br(1) atoms to form distorted NaBr6 octahedra that share corners with three equivalent Sc(1)Br6 octahedra, corners with six equivalent Na(2)Br6 octahedra, edges with three equivalent Na(1)Br6 octahedra, and  a faceface with one Sc(1)Br6 octahedra. The corner-sharing octahedral tilt angles range from 42-61°. In the second Na site, Na(2) is bonded to six equivalent Br(1) atoms to form NaBr6 octahedra that share corners with twelve equivalent Na(1)Br6 octahedra and edges with three equivalent Sc(1)Br6 octahedra. The corner-sharing octahedral tilt angles range from 42-61°. Sc(1) is bonded to six equivalent Br(1) atoms to form ScBr6 octahedra that share corners with six equivalent Na(1)Br6 octahedra, edges with three equivalent Na(2)Br6 octahedra, and faces with two equivalent Na(1)Br6 octahedra. The corner-sharing octahedral tilt angles are 50°. Br(1) is bonded in a distorted rectangular see-saw-like geometry to one Na(2), two equivalent Na(1), and one Sc(1) atom. is represented by the CIF card [CIF]
data_Na3ScBr6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.239
_cell_length_b   7.238
_cell_length_c   13.141
_cell_angle_alpha   89.991
_cell_angle_beta   90.004
_cell_angle_gamma   120.013
_symmetry_Int_Tables_number   1
_cell_volume   596.205
_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  0.667  0.333  0.467  1.0
  Na  Na1  1  0.667  0.333  0.033  1.0
  Na  Na2  1  0.333  0.667  0.533  1.0
  Na  Na3  1  0.333  0.667  0.967  1.0
  Na  Na4  1  0.000  0.000  0.750  1.0
  Na  Na5  1  0.000  1.000  0.250  1.0
  Sc  Sc6  1  0.667  0.333  0.750  1.0
  Sc  Sc7  1  0.333  0.667  0.250  1.0
  Br  Br8  1  0.364  0.321  0.870  1.0
  Br  Br9  1  0.957  0.321  0.630  1.0
  Br  Br10  1  0.364  0.042  0.630  1.0
  Br  Br11  1  0.679  0.636  0.630  1.0
  Br  Br12  1  0.957  0.636  0.870  1.0
  Br  Br13  1  0.679  0.043  0.870  1.0
  Br  Br14  1  0.321  0.364  0.370  1.0
  Br  Br15  1  0.636  0.957  0.370  1.0
  Br  Br16  1  0.043  0.679  0.370  1.0
  Br  Br17  1  0.636  0.679  0.130  1.0
  Br  Br18  1  0.043  0.364  0.130  1.0
  Br  Br19  1  0.321  0.957  0.130  1.0
[/CIF]
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The material described by Na3ScBr6 is Ilmenite-like structured and crystallizes in the trigonal P-31c space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded to six equivalent Br(1) atoms to form distorted NaBr6 octahedra that share corners with three equivalent Sc(1)Br6 octahedra, corners with six equivalent Na(2)Br6 octahedra, edges with three equivalent Na(1)Br6 octahedra, and  a faceface with one Sc(1)Br6 octahedra. The corner-sharing octahedral tilt angles range from 42-61°. In the second Na site, Na(2) is bonded to six equivalent Br(1) atoms to form NaBr6 octahedra that share corners with twelve equivalent Na(1)Br6 octahedra and edges with three equivalent Sc(1)Br6 octahedra. The corner-sharing octahedral tilt angles range from 42-61°. Sc(1) is bonded to six equivalent Br(1) atoms to form ScBr6 octahedra that share corners with six equivalent Na(1)Br6 octahedra, edges with three equivalent Na(2)Br6 octahedra, and faces with two equivalent Na(1)Br6 octahedra. The corner-sharing octahedral tilt angles are 50°. Br(1) is bonded in a distorted rectangular see-saw-like geometry to one Na(2), two equivalent Na(1), and one Sc(1) atom. is represented by the CIF card [CIF]
data_Na3ScBr6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.239
_cell_length_b   7.238
_cell_length_c   13.141
_cell_angle_alpha   89.991
_cell_angle_beta   90.004
_cell_angle_gamma   120.013
_symmetry_Int_Tables_number   1
_cell_volume   596.205
_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  0.667  0.333  0.467  1.0
  Na  Na1  1  0.667  0.333  0.033  1.0
  Na  Na2  1  0.333  0.667  0.533  1.0
  Na  Na3  1  0.333  0.667  0.967  1.0
  Na  Na4  1  0.000  0.000  0.750  1.0
  Na  Na5  1  0.000  1.000  0.250  1.0
  Sc  Sc6  1  0.667  0.333  0.750  1.0
  Sc  Sc7  1  0.333  0.667  0.250  1.0
  Br  Br8  1  0.364  0.321  0.870  1.0
  Br  Br9  1  0.957  0.321  0.630  1.0
  Br  Br10  1  0.364  0.042  0.630  1.0
  Br  Br11  1  0.679  0.636  0.630  1.0
  Br  Br12  1  0.957  0.636  0.870  1.0
  Br  Br13  1  0.679  0.043  0.870  1.0
  Br  Br14  1  0.321  0.364  0.370  1.0
  Br  Br15  1  0.636  0.957  0.370  1.0
  Br  Br16  1  0.043  0.679  0.370  1.0
  Br  Br17  1  0.636  0.679  0.130  1.0
  Br  Br18  1  0.043  0.364  0.130  1.0
  Br  Br19  1  0.321  0.957  0.130  1.0
[/CIF]
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