The crystal structure described by LiYF4 is Zircon-like structured and crystallizes in the monoclinic C2/c space group. Li(1) is bonded in a tetrahedral geometry to two equivalent F(1) and two equivalent F(2) atoms. Y(1) is bonded in a 8-coordinate geometry to four equivalent F(1) and four equivalent F(2) atoms. There are two inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Li(1) and two equivalent Y(1) atoms. In the second F site, F(2) is bonded in a trigonal planar geometry to one Li(1) and two equivalent Y(1) atoms. is represented by the CIF file [CIF]
data_LiYF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.230
_cell_length_b   5.270
_cell_length_c   6.565
_cell_angle_alpha   113.309
_cell_angle_beta   113.116
_cell_angle_gamma   90.817
_symmetry_Int_Tables_number   1
_cell_volume   149.707
_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  0.630  0.380  0.759  1.0
  Li  Li1  1  0.370  0.620  0.241  1.0
  Y  Y2  1  0.876  0.126  0.252  1.0
  Y  Y3  1  0.124  0.874  0.748  1.0
  F  F4  1  0.878  0.176  0.915  1.0
  F  F5  1  0.175  0.542  0.413  1.0
  F  F6  1  0.463  0.261  0.085  1.0
  F  F7  1  0.737  0.870  0.413  1.0
  F  F8  1  0.122  0.824  0.085  1.0
  F  F9  1  0.537  0.739  0.915  1.0
  F  F10  1  0.263  0.130  0.587  1.0
  F  F11  1  0.825  0.458  0.587  1.0
[/CIF]
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The crystal structure described by LiYF4 is Zircon-like structured and crystallizes in the monoclinic C2/c space group. Li(1) is bonded in a tetrahedral geometry to two equivalent F(1) and two equivalent F(2) atoms. Y(1) is bonded in a 8-coordinate geometry to four equivalent F(1) and four equivalent F(2) atoms. There are two inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Li(1) and two equivalent Y(1) atoms. In the second F site, F(2) is bonded in a trigonal planar geometry to one Li(1) and two equivalent Y(1) atoms. is represented by the CIF file [CIF]
data_LiYF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.230
_cell_length_b   5.270
_cell_length_c   6.565
_cell_angle_alpha   113.309
_cell_angle_beta   113.116
_cell_angle_gamma   90.817
_symmetry_Int_Tables_number   1
_cell_volume   149.707
_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  0.630  0.380  0.759  1.0
  Li  Li1  1  0.370  0.620  0.241  1.0
  Y  Y2  1  0.876  0.126  0.252  1.0
  Y  Y3  1  0.124  0.874  0.748  1.0
  F  F4  1  0.878  0.176  0.915  1.0
  F  F5  1  0.175  0.542  0.413  1.0
  F  F6  1  0.463  0.261  0.085  1.0
  F  F7  1  0.737  0.870  0.413  1.0
  F  F8  1  0.122  0.824  0.085  1.0
  F  F9  1  0.537  0.739  0.915  1.0
  F  F10  1  0.263  0.130  0.587  1.0
  F  F11  1  0.825  0.458  0.587  1.0
[/CIF]
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