The structure described by Li2SiF6 is Hydrophilite-derived structured and crystallizes in the trigonal P321 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form LiF6 octahedra that share corners with two equivalent Si(1)F6 octahedra, corners with six equivalent Li(2)F6 octahedra, and edges with two equivalent Si(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 48-58°. In the second Li site, Li(2) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form LiF6 octahedra that share corners with four equivalent Si(2)F6 octahedra, corners with six equivalent Li(1)F6 octahedra, and  an edgeedge with one Si(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 44-58°. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded to six equivalent F(1) atoms to form SiF6 octahedra that share corners with six equivalent Li(1)F6 octahedra and edges with three equivalent Li(2)F6 octahedra. The corner-sharing octahedral tilt angles are 48°. In the second Si site, Si(2) is bonded to three equivalent F(2) and three equivalent F(3) atoms to form SiF6 octahedra that share corners with six equivalent Li(2)F6 octahedra and edges with three equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 44-47°. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(2), and one Si(1) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(2), and one Si(2) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(2), and one Si(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2SiF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.129
_cell_length_b   8.129
_cell_length_c   4.473
_cell_angle_alpha   90.003
_cell_angle_beta   89.997
_cell_angle_gamma   120.003
_symmetry_Int_Tables_number   1
_cell_volume   255.969
_cell_formula_units_Z   3
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  0.297  1.000  0.500  1.0
  Li  Li1  1  0.703  0.703  0.500  1.0
  Li  Li2  1  1.000  0.297  0.500  1.0
  Li  Li3  1  0.632  0.000  1.000  1.0
  Li  Li4  1  0.368  0.368  0.000  1.0
  Li  Li5  1  0.000  0.632  0.000  1.0
  Si  Si6  1  0.000  0.000  0.000  1.0
  Si  Si7  1  0.667  0.333  0.512  1.0
  Si  Si8  1  0.333  0.667  0.488  1.0
  F  F9  1  0.905  0.802  0.785  1.0
  F  F10  1  0.897  0.095  0.785  1.0
  F  F11  1  0.198  0.103  0.785  1.0
  F  F12  1  0.095  0.897  0.215  1.0
  F  F13  1  0.802  0.905  0.215  1.0
  F  F14  1  0.103  0.198  0.215  1.0
  F  F15  1  0.582  0.446  0.728  1.0
  F  F16  1  0.864  0.418  0.728  1.0
  F  F17  1  0.554  0.136  0.728  1.0
  F  F18  1  0.418  0.864  0.272  1.0
  F  F19  1  0.446  0.582  0.272  1.0
  F  F20  1  0.136  0.554  0.272  1.0
  F  F21  1  0.225  0.756  0.704  1.0
  F  F22  1  0.532  0.775  0.704  1.0
  F  F23  1  0.243  0.468  0.704  1.0
  F  F24  1  0.775  0.532  0.296  1.0
  F  F25  1  0.756  0.225  0.296  1.0
  F  F26  1  0.468  0.243  0.296  1.0
[/CIF]
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The structure described by Li2SiF6 is Hydrophilite-derived structured and crystallizes in the trigonal P321 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form LiF6 octahedra that share corners with two equivalent Si(1)F6 octahedra, corners with six equivalent Li(2)F6 octahedra, and edges with two equivalent Si(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 48-58°. In the second Li site, Li(2) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form LiF6 octahedra that share corners with four equivalent Si(2)F6 octahedra, corners with six equivalent Li(1)F6 octahedra, and  an edgeedge with one Si(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 44-58°. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded to six equivalent F(1) atoms to form SiF6 octahedra that share corners with six equivalent Li(1)F6 octahedra and edges with three equivalent Li(2)F6 octahedra. The corner-sharing octahedral tilt angles are 48°. In the second Si site, Si(2) is bonded to three equivalent F(2) and three equivalent F(3) atoms to form SiF6 octahedra that share corners with six equivalent Li(2)F6 octahedra and edges with three equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 44-47°. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(2), and one Si(1) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(2), and one Si(2) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(2), and one Si(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2SiF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.129
_cell_length_b   8.129
_cell_length_c   4.473
_cell_angle_alpha   90.003
_cell_angle_beta   89.997
_cell_angle_gamma   120.003
_symmetry_Int_Tables_number   1
_cell_volume   255.969
_cell_formula_units_Z   3
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  0.297  1.000  0.500  1.0
  Li  Li1  1  0.703  0.703  0.500  1.0
  Li  Li2  1  1.000  0.297  0.500  1.0
  Li  Li3  1  0.632  0.000  1.000  1.0
  Li  Li4  1  0.368  0.368  0.000  1.0
  Li  Li5  1  0.000  0.632  0.000  1.0
  Si  Si6  1  0.000  0.000  0.000  1.0
  Si  Si7  1  0.667  0.333  0.512  1.0
  Si  Si8  1  0.333  0.667  0.488  1.0
  F  F9  1  0.905  0.802  0.785  1.0
  F  F10  1  0.897  0.095  0.785  1.0
  F  F11  1  0.198  0.103  0.785  1.0
  F  F12  1  0.095  0.897  0.215  1.0
  F  F13  1  0.802  0.905  0.215  1.0
  F  F14  1  0.103  0.198  0.215  1.0
  F  F15  1  0.582  0.446  0.728  1.0
  F  F16  1  0.864  0.418  0.728  1.0
  F  F17  1  0.554  0.136  0.728  1.0
  F  F18  1  0.418  0.864  0.272  1.0
  F  F19  1  0.446  0.582  0.272  1.0
  F  F20  1  0.136  0.554  0.272  1.0
  F  F21  1  0.225  0.756  0.704  1.0
  F  F22  1  0.532  0.775  0.704  1.0
  F  F23  1  0.243  0.468  0.704  1.0
  F  F24  1  0.775  0.532  0.296  1.0
  F  F25  1  0.756  0.225  0.296  1.0
  F  F26  1  0.468  0.243  0.296  1.0
[/CIF]
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