The material described by Li2TbF6 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(1), one F(2), one F(5), one F(6), and two equivalent F(4) atoms to form distorted LiF6 octahedra that share corners with two equivalent Li(1)F6 octahedra and corners with three equivalent Li(2)F4 tetrahedra. The corner-sharing octahedral tilt angles are 69°. In the second Li site, Li(2) is bonded to one F(3), one F(6), and two equivalent F(2) atoms to form LiF4 tetrahedra that share corners with three equivalent Li(1)F6 octahedra and corners with two equivalent Li(2)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 57-77°. Tb(1) is bonded in a 9-coordinate geometry to one F(2), one F(4), one F(6), two equivalent F(1), two equivalent F(3), and two equivalent F(5) atoms. There are six inequivalent F sites. In the first F site, F(6) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(2), and one Tb(1) atom. In the second F site, F(1) is bonded in a distorted trigonal non-coplanar geometry to one Li(1) and two equivalent Tb(1) atoms. In the third F site, F(2) is bonded to one Li(1), two equivalent Li(2), and one Tb(1) atom to form distorted corner-sharing FLi3Tb tetrahedra. In the fourth F site, F(3) is bonded in a distorted trigonal planar geometry to one Li(2) and two equivalent Tb(1) atoms. In the fifth F site, F(4) is bonded in a 3-coordinate geometry to two equivalent Li(1) and one Tb(1) atom. In the sixth F site, F(5) is bonded in a 3-coordinate geometry to one Li(1) and two equivalent Tb(1) atoms. is represented by the CIF file [CIF]
data_Li2TbF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.248
_cell_length_b   7.687
_cell_length_c   12.195
_cell_angle_alpha   104.411
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   385.674
_cell_formula_units_Z   4
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  0.920  0.628  0.191  1.0
  Li  Li1  1  0.420  0.372  0.309  1.0
  Li  Li2  1  0.080  0.372  0.809  1.0
  Li  Li3  1  0.580  0.628  0.691  1.0
  Li  Li4  1  0.481  0.949  0.322  1.0
  Li  Li5  1  0.981  0.051  0.178  1.0
  Li  Li6  1  0.519  0.051  0.678  1.0
  Li  Li7  1  0.019  0.949  0.822  1.0
  Tb  Tb8  1  0.964  0.748  0.503  1.0
  Tb  Tb9  1  0.464  0.252  0.997  1.0
  Tb  Tb10  1  0.036  0.252  0.497  1.0
  Tb  Tb11  1  0.536  0.748  0.003  1.0
  F  F12  1  0.555  0.533  0.105  1.0
  F  F13  1  0.055  0.467  0.395  1.0
  F  F14  1  0.445  0.467  0.895  1.0
  F  F15  1  0.945  0.533  0.605  1.0
  F  F16  1  0.829  0.883  0.685  1.0
  F  F17  1  0.329  0.117  0.815  1.0
  F  F18  1  0.171  0.117  0.315  1.0
  F  F19  1  0.671  0.883  0.185  1.0
  F  F20  1  0.739  0.977  0.940  1.0
  F  F21  1  0.239  0.023  0.560  1.0
  F  F22  1  0.261  0.023  0.060  1.0
  F  F23  1  0.761  0.977  0.440  1.0
  F  F24  1  0.871  0.616  0.832  1.0
  F  F25  1  0.371  0.384  0.668  1.0
  F  F26  1  0.129  0.384  0.168  1.0
  F  F27  1  0.629  0.616  0.332  1.0
  F  F28  1  0.047  0.697  0.050  1.0
  F  F29  1  0.547  0.303  0.450  1.0
  F  F30  1  0.953  0.303  0.950  1.0
  F  F31  1  0.453  0.697  0.550  1.0
  F  F32  1  0.279  0.754  0.826  1.0
  F  F33  1  0.779  0.246  0.674  1.0
  F  F34  1  0.721  0.246  0.174  1.0
  F  F35  1  0.221  0.754  0.326  1.0
[/CIF]
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The material described by Li2TbF6 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(1), one F(2), one F(5), one F(6), and two equivalent F(4) atoms to form distorted LiF6 octahedra that share corners with two equivalent Li(1)F6 octahedra and corners with three equivalent Li(2)F4 tetrahedra. The corner-sharing octahedral tilt angles are 69°. In the second Li site, Li(2) is bonded to one F(3), one F(6), and two equivalent F(2) atoms to form LiF4 tetrahedra that share corners with three equivalent Li(1)F6 octahedra and corners with two equivalent Li(2)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 57-77°. Tb(1) is bonded in a 9-coordinate geometry to one F(2), one F(4), one F(6), two equivalent F(1), two equivalent F(3), and two equivalent F(5) atoms. There are six inequivalent F sites. In the first F site, F(6) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(2), and one Tb(1) atom. In the second F site, F(1) is bonded in a distorted trigonal non-coplanar geometry to one Li(1) and two equivalent Tb(1) atoms. In the third F site, F(2) is bonded to one Li(1), two equivalent Li(2), and one Tb(1) atom to form distorted corner-sharing FLi3Tb tetrahedra. In the fourth F site, F(3) is bonded in a distorted trigonal planar geometry to one Li(2) and two equivalent Tb(1) atoms. In the fifth F site, F(4) is bonded in a 3-coordinate geometry to two equivalent Li(1) and one Tb(1) atom. In the sixth F site, F(5) is bonded in a 3-coordinate geometry to one Li(1) and two equivalent Tb(1) atoms. is represented by the CIF file [CIF]
data_Li2TbF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.248
_cell_length_b   7.687
_cell_length_c   12.195
_cell_angle_alpha   104.411
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   385.674
_cell_formula_units_Z   4
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  0.920  0.628  0.191  1.0
  Li  Li1  1  0.420  0.372  0.309  1.0
  Li  Li2  1  0.080  0.372  0.809  1.0
  Li  Li3  1  0.580  0.628  0.691  1.0
  Li  Li4  1  0.481  0.949  0.322  1.0
  Li  Li5  1  0.981  0.051  0.178  1.0
  Li  Li6  1  0.519  0.051  0.678  1.0
  Li  Li7  1  0.019  0.949  0.822  1.0
  Tb  Tb8  1  0.964  0.748  0.503  1.0
  Tb  Tb9  1  0.464  0.252  0.997  1.0
  Tb  Tb10  1  0.036  0.252  0.497  1.0
  Tb  Tb11  1  0.536  0.748  0.003  1.0
  F  F12  1  0.555  0.533  0.105  1.0
  F  F13  1  0.055  0.467  0.395  1.0
  F  F14  1  0.445  0.467  0.895  1.0
  F  F15  1  0.945  0.533  0.605  1.0
  F  F16  1  0.829  0.883  0.685  1.0
  F  F17  1  0.329  0.117  0.815  1.0
  F  F18  1  0.171  0.117  0.315  1.0
  F  F19  1  0.671  0.883  0.185  1.0
  F  F20  1  0.739  0.977  0.940  1.0
  F  F21  1  0.239  0.023  0.560  1.0
  F  F22  1  0.261  0.023  0.060  1.0
  F  F23  1  0.761  0.977  0.440  1.0
  F  F24  1  0.871  0.616  0.832  1.0
  F  F25  1  0.371  0.384  0.668  1.0
  F  F26  1  0.129  0.384  0.168  1.0
  F  F27  1  0.629  0.616  0.332  1.0
  F  F28  1  0.047  0.697  0.050  1.0
  F  F29  1  0.547  0.303  0.450  1.0
  F  F30  1  0.953  0.303  0.950  1.0
  F  F31  1  0.453  0.697  0.550  1.0
  F  F32  1  0.279  0.754  0.826  1.0
  F  F33  1  0.779  0.246  0.674  1.0
  F  F34  1  0.721  0.246  0.174  1.0
  F  F35  1  0.221  0.754  0.326  1.0
[/CIF]
.