The material described by LiSmAlF6 is beta Vanadium nitride-derived structured and crystallizes in the hexagonal P6_322 space group. Li(1) is bonded to six equivalent F(1) atoms to form LiF6 octahedra that share edges with three equivalent Al(1)F6 octahedra. Sm(1) is bonded in a 6-coordinate geometry to six equivalent F(1) atoms. Al(1) is bonded to six equivalent F(1) atoms to form AlF6 octahedra that share edges with three equivalent Li(1)F6 octahedra. F(1) is bonded in a 3-coordinate geometry to one Li(1), one Sm(1), and one Al(1) atom. is represented by the CIF file [CIF]
data_LiSmAlF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.929
_cell_length_b   4.929
_cell_length_c   11.082
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   233.189
_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
  Li  Li0  1  0.667  0.333  0.750  1.0
  Li  Li1  1  0.333  0.667  0.250  1.0
  Sm  Sm2  1  0.000  0.000  0.500  1.0
  Sm  Sm3  1  0.000  0.000  0.000  1.0
  Al  Al4  1  0.333  0.667  0.750  1.0
  Al  Al5  1  0.667  0.333  0.250  1.0
  F  F6  1  0.360  0.331  0.344  1.0
  F  F7  1  0.669  0.029  0.344  1.0
  F  F8  1  0.360  0.029  0.156  1.0
  F  F9  1  0.331  0.360  0.656  1.0
  F  F10  1  0.029  0.669  0.656  1.0
  F  F11  1  0.971  0.331  0.156  1.0
  F  F12  1  0.669  0.640  0.156  1.0
  F  F13  1  0.331  0.971  0.844  1.0
  F  F14  1  0.640  0.669  0.844  1.0
  F  F15  1  0.640  0.971  0.656  1.0
  F  F16  1  0.029  0.360  0.844  1.0
  F  F17  1  0.971  0.640  0.344  1.0
[/CIF]
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The material described by LiSmAlF6 is beta Vanadium nitride-derived structured and crystallizes in the hexagonal P6_322 space group. Li(1) is bonded to six equivalent F(1) atoms to form LiF6 octahedra that share edges with three equivalent Al(1)F6 octahedra. Sm(1) is bonded in a 6-coordinate geometry to six equivalent F(1) atoms. Al(1) is bonded to six equivalent F(1) atoms to form AlF6 octahedra that share edges with three equivalent Li(1)F6 octahedra. F(1) is bonded in a 3-coordinate geometry to one Li(1), one Sm(1), and one Al(1) atom. is represented by the CIF file [CIF]
data_LiSmAlF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.929
_cell_length_b   4.929
_cell_length_c   11.082
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   233.189
_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
  Li  Li0  1  0.667  0.333  0.750  1.0
  Li  Li1  1  0.333  0.667  0.250  1.0
  Sm  Sm2  1  0.000  0.000  0.500  1.0
  Sm  Sm3  1  0.000  0.000  0.000  1.0
  Al  Al4  1  0.333  0.667  0.750  1.0
  Al  Al5  1  0.667  0.333  0.250  1.0
  F  F6  1  0.360  0.331  0.344  1.0
  F  F7  1  0.669  0.029  0.344  1.0
  F  F8  1  0.360  0.029  0.156  1.0
  F  F9  1  0.331  0.360  0.656  1.0
  F  F10  1  0.029  0.669  0.656  1.0
  F  F11  1  0.971  0.331  0.156  1.0
  F  F12  1  0.669  0.640  0.156  1.0
  F  F13  1  0.331  0.971  0.844  1.0
  F  F14  1  0.640  0.669  0.844  1.0
  F  F15  1  0.640  0.971  0.656  1.0
  F  F16  1  0.029  0.360  0.844  1.0
  F  F17  1  0.971  0.640  0.344  1.0
[/CIF]
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