The compound described by Na3LiTi2F12 crystallizes in the tetragonal P-42_1c space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded to two equivalent F(1) and four equivalent F(2) atoms to form NaF6 octahedra that share corners with four equivalent Na(1)F6 octahedra, corners with four equivalent Ti(1)F6 octahedra, and  an edgeedge with one Ti(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 44-55°. In the second Na site, Na(2) is bonded in a 8-coordinate geometry to four equivalent F(1) and four equivalent F(3) atoms. Li(1) is bonded to four equivalent F(3) atoms to form LiF4 tetrahedra that share corners with four equivalent Ti(1)F6 octahedra. The corner-sharing octahedral tilt angles are 51°. Ti(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form TiF6 octahedra that share corners with four equivalent Na(1)F6 octahedra, corners with two equivalent Li(1)F4 tetrahedra, and  an edgeedge with one Na(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 44-51°. There are three inequivalent F sites. In the first F site, F(1) is bonded in a 3-coordinate geometry to one Na(1), one Na(2), and one Ti(1) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to two equivalent Na(1) and one Ti(1) atom. In the third F site, F(3) is bonded in a trigonal planar geometry to one Na(2), one Li(1), and one Ti(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na3LiTi2F12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.241
_cell_length_b   5.241
_cell_length_c   18.463
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   507.071
_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  0.000  0.500  0.311  1.0
  Na  Na1  1  0.500  0.000  0.689  1.0
  Na  Na2  1  0.500  0.000  0.189  1.0
  Na  Na3  1  0.000  0.500  0.811  1.0
  Na  Na4  1  0.000  0.000  0.500  1.0
  Na  Na5  1  0.500  0.500  0.000  1.0
  Li  Li6  1  0.000  0.000  0.000  1.0
  Li  Li7  1  0.500  0.500  0.500  1.0
  Ti  Ti8  1  0.000  0.500  0.124  1.0
  Ti  Ti9  1  0.500  0.000  0.876  1.0
  Ti  Ti10  1  0.500  0.000  0.376  1.0
  Ti  Ti11  1  0.000  0.500  0.624  1.0
  F  F12  1  0.209  0.209  0.384  1.0
  F  F13  1  0.790  0.791  0.384  1.0
  F  F14  1  0.209  0.790  0.616  1.0
  F  F15  1  0.290  0.709  0.116  1.0
  F  F16  1  0.791  0.209  0.616  1.0
  F  F17  1  0.710  0.291  0.116  1.0
  F  F18  1  0.291  0.290  0.884  1.0
  F  F19  1  0.709  0.710  0.884  1.0
  F  F20  1  0.147  0.299  0.198  1.0
  F  F21  1  0.853  0.701  0.198  1.0
  F  F22  1  0.299  0.853  0.802  1.0
  F  F23  1  0.353  0.799  0.302  1.0
  F  F24  1  0.701  0.147  0.802  1.0
  F  F25  1  0.647  0.201  0.302  1.0
  F  F26  1  0.201  0.353  0.698  1.0
  F  F27  1  0.799  0.647  0.698  1.0
  F  F28  1  0.150  0.286  0.051  1.0
  F  F29  1  0.850  0.714  0.051  1.0
  F  F30  1  0.286  0.850  0.949  1.0
  F  F31  1  0.350  0.786  0.449  1.0
  F  F32  1  0.714  0.150  0.949  1.0
  F  F33  1  0.650  0.214  0.449  1.0
  F  F34  1  0.214  0.350  0.551  1.0
  F  F35  1  0.786  0.650  0.551  1.0
[/CIF]
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The compound described by Na3LiTi2F12 crystallizes in the tetragonal P-42_1c space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded to two equivalent F(1) and four equivalent F(2) atoms to form NaF6 octahedra that share corners with four equivalent Na(1)F6 octahedra, corners with four equivalent Ti(1)F6 octahedra, and  an edgeedge with one Ti(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 44-55°. In the second Na site, Na(2) is bonded in a 8-coordinate geometry to four equivalent F(1) and four equivalent F(3) atoms. Li(1) is bonded to four equivalent F(3) atoms to form LiF4 tetrahedra that share corners with four equivalent Ti(1)F6 octahedra. The corner-sharing octahedral tilt angles are 51°. Ti(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form TiF6 octahedra that share corners with four equivalent Na(1)F6 octahedra, corners with two equivalent Li(1)F4 tetrahedra, and  an edgeedge with one Na(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 44-51°. There are three inequivalent F sites. In the first F site, F(1) is bonded in a 3-coordinate geometry to one Na(1), one Na(2), and one Ti(1) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to two equivalent Na(1) and one Ti(1) atom. In the third F site, F(3) is bonded in a trigonal planar geometry to one Na(2), one Li(1), and one Ti(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na3LiTi2F12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.241
_cell_length_b   5.241
_cell_length_c   18.463
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   507.071
_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  0.000  0.500  0.311  1.0
  Na  Na1  1  0.500  0.000  0.689  1.0
  Na  Na2  1  0.500  0.000  0.189  1.0
  Na  Na3  1  0.000  0.500  0.811  1.0
  Na  Na4  1  0.000  0.000  0.500  1.0
  Na  Na5  1  0.500  0.500  0.000  1.0
  Li  Li6  1  0.000  0.000  0.000  1.0
  Li  Li7  1  0.500  0.500  0.500  1.0
  Ti  Ti8  1  0.000  0.500  0.124  1.0
  Ti  Ti9  1  0.500  0.000  0.876  1.0
  Ti  Ti10  1  0.500  0.000  0.376  1.0
  Ti  Ti11  1  0.000  0.500  0.624  1.0
  F  F12  1  0.209  0.209  0.384  1.0
  F  F13  1  0.790  0.791  0.384  1.0
  F  F14  1  0.209  0.790  0.616  1.0
  F  F15  1  0.290  0.709  0.116  1.0
  F  F16  1  0.791  0.209  0.616  1.0
  F  F17  1  0.710  0.291  0.116  1.0
  F  F18  1  0.291  0.290  0.884  1.0
  F  F19  1  0.709  0.710  0.884  1.0
  F  F20  1  0.147  0.299  0.198  1.0
  F  F21  1  0.853  0.701  0.198  1.0
  F  F22  1  0.299  0.853  0.802  1.0
  F  F23  1  0.353  0.799  0.302  1.0
  F  F24  1  0.701  0.147  0.802  1.0
  F  F25  1  0.647  0.201  0.302  1.0
  F  F26  1  0.201  0.353  0.698  1.0
  F  F27  1  0.799  0.647  0.698  1.0
  F  F28  1  0.150  0.286  0.051  1.0
  F  F29  1  0.850  0.714  0.051  1.0
  F  F30  1  0.286  0.850  0.949  1.0
  F  F31  1  0.350  0.786  0.449  1.0
  F  F32  1  0.714  0.150  0.949  1.0
  F  F33  1  0.650  0.214  0.449  1.0
  F  F34  1  0.214  0.350  0.551  1.0
  F  F35  1  0.786  0.650  0.551  1.0
[/CIF]
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