The material structure described by Li2Ta2(OF2)3 crystallizes in the trigonal P3_121 space group. Li(1) is bonded in a 5-coordinate geometry to one F(2), two equivalent F(1), and two equivalent F(3) atoms. Ta(1) is bonded to one O(1), two equivalent O(2), one F(1), one F(2), and one F(3) atom to form corner-sharing TaO3F3 octahedra. The corner-sharing octahedral tilt angles range from 14-15°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to two equivalent Ta(1) atoms. In the second O site, O(2) is bonded in a linear geometry to two equivalent Ta(1) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a T-shaped geometry to two equivalent Li(1) and one Ta(1) atom. In the second F site, F(2) is bonded in a linear geometry to one Li(1) and one Ta(1) atom. In the third F site, F(3) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Li(1) and one Ta(1) atom. is represented by the CIF file [CIF]
data_Li2Ta2(OF2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.672
_cell_length_b   5.672
_cell_length_c   21.278
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   592.836
_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  0.447  0.453  0.142  1.0
  Li  Li1  1  0.994  0.547  0.525  1.0
  Li  Li2  1  0.453  0.447  0.858  1.0
  Li  Li3  1  0.547  0.994  0.475  1.0
  Li  Li4  1  0.553  0.006  0.191  1.0
  Li  Li5  1  0.006  0.553  0.809  1.0
  Ta  Ta6  1  0.780  0.112  0.046  1.0
  Ta  Ta7  1  0.668  0.888  0.621  1.0
  Ta  Ta8  1  0.220  0.332  0.288  1.0
  Ta  Ta9  1  0.888  0.668  0.379  1.0
  Ta  Ta10  1  0.332  0.220  0.712  1.0
  Ta  Ta11  1  0.112  0.780  0.954  1.0
  O  O12  1  0.098  0.000  0.333  1.0
  O  O13  1  0.902  0.902  0.000  1.0
  O  O14  1  0.506  0.581  0.675  1.0
  O  O15  1  0.581  0.506  0.325  1.0
  O  O16  1  0.419  0.926  0.008  1.0
  O  O17  1  0.000  0.098  0.667  1.0
  O  O18  1  0.926  0.419  0.992  1.0
  O  O19  1  0.074  0.494  0.342  1.0
  O  O20  1  0.494  0.074  0.658  1.0
  F  F21  1  0.363  0.706  0.558  1.0
  F  F22  1  0.159  0.879  0.762  1.0
  F  F23  1  0.279  0.121  0.905  1.0
  F  F24  1  0.832  0.635  0.883  1.0
  F  F25  1  0.657  0.294  0.109  1.0
  F  F26  1  0.635  0.832  0.117  1.0
  F  F27  1  0.197  0.365  0.783  1.0
  F  F28  1  0.168  0.803  0.450  1.0
  F  F29  1  0.637  0.343  0.775  1.0
  F  F30  1  0.721  0.841  0.428  1.0
  F  F31  1  0.365  0.197  0.217  1.0
  F  F32  1  0.121  0.279  0.095  1.0
  F  F33  1  0.879  0.159  0.238  1.0
  F  F34  1  0.343  0.637  0.225  1.0
  F  F35  1  0.294  0.657  0.891  1.0
  F  F36  1  0.706  0.363  0.442  1.0
  F  F37  1  0.803  0.168  0.550  1.0
  F  F38  1  0.841  0.721  0.572  1.0
[/CIF]
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The material structure described by Li2Ta2(OF2)3 crystallizes in the trigonal P3_121 space group. Li(1) is bonded in a 5-coordinate geometry to one F(2), two equivalent F(1), and two equivalent F(3) atoms. Ta(1) is bonded to one O(1), two equivalent O(2), one F(1), one F(2), and one F(3) atom to form corner-sharing TaO3F3 octahedra. The corner-sharing octahedral tilt angles range from 14-15°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to two equivalent Ta(1) atoms. In the second O site, O(2) is bonded in a linear geometry to two equivalent Ta(1) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a T-shaped geometry to two equivalent Li(1) and one Ta(1) atom. In the second F site, F(2) is bonded in a linear geometry to one Li(1) and one Ta(1) atom. In the third F site, F(3) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Li(1) and one Ta(1) atom. is represented by the CIF file [CIF]
data_Li2Ta2(OF2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.672
_cell_length_b   5.672
_cell_length_c   21.278
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   592.836
_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  0.447  0.453  0.142  1.0
  Li  Li1  1  0.994  0.547  0.525  1.0
  Li  Li2  1  0.453  0.447  0.858  1.0
  Li  Li3  1  0.547  0.994  0.475  1.0
  Li  Li4  1  0.553  0.006  0.191  1.0
  Li  Li5  1  0.006  0.553  0.809  1.0
  Ta  Ta6  1  0.780  0.112  0.046  1.0
  Ta  Ta7  1  0.668  0.888  0.621  1.0
  Ta  Ta8  1  0.220  0.332  0.288  1.0
  Ta  Ta9  1  0.888  0.668  0.379  1.0
  Ta  Ta10  1  0.332  0.220  0.712  1.0
  Ta  Ta11  1  0.112  0.780  0.954  1.0
  O  O12  1  0.098  0.000  0.333  1.0
  O  O13  1  0.902  0.902  0.000  1.0
  O  O14  1  0.506  0.581  0.675  1.0
  O  O15  1  0.581  0.506  0.325  1.0
  O  O16  1  0.419  0.926  0.008  1.0
  O  O17  1  0.000  0.098  0.667  1.0
  O  O18  1  0.926  0.419  0.992  1.0
  O  O19  1  0.074  0.494  0.342  1.0
  O  O20  1  0.494  0.074  0.658  1.0
  F  F21  1  0.363  0.706  0.558  1.0
  F  F22  1  0.159  0.879  0.762  1.0
  F  F23  1  0.279  0.121  0.905  1.0
  F  F24  1  0.832  0.635  0.883  1.0
  F  F25  1  0.657  0.294  0.109  1.0
  F  F26  1  0.635  0.832  0.117  1.0
  F  F27  1  0.197  0.365  0.783  1.0
  F  F28  1  0.168  0.803  0.450  1.0
  F  F29  1  0.637  0.343  0.775  1.0
  F  F30  1  0.721  0.841  0.428  1.0
  F  F31  1  0.365  0.197  0.217  1.0
  F  F32  1  0.121  0.279  0.095  1.0
  F  F33  1  0.879  0.159  0.238  1.0
  F  F34  1  0.343  0.637  0.225  1.0
  F  F35  1  0.294  0.657  0.891  1.0
  F  F36  1  0.706  0.363  0.442  1.0
  F  F37  1  0.803  0.168  0.550  1.0
  F  F38  1  0.841  0.721  0.572  1.0
[/CIF]
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