The compound described by Li2CaHfF8 is Zircon-derived structured and crystallizes in the tetragonal I-4 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted trigonal pyramidal geometry to four equivalent F(1) atoms. In the second Li site, Li(2) is bonded in a tetrahedral geometry to four equivalent F(2) atoms. Ca(1) is bonded in a 8-coordinate geometry to four equivalent F(1) and four equivalent F(2) atoms. Hf(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 distorted trigonal planar geometry to one Li(1), one Ca(1), and one Hf(1) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Li(2), one Ca(1), and one Hf(1) atom. is represented by the CIF card [CIF]
data_Li2CaHfF8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.344
_cell_length_b   6.344
_cell_length_c   6.344
_cell_angle_alpha   132.877
_cell_angle_beta   132.877
_cell_angle_gamma   68.847
_symmetry_Int_Tables_number   1
_cell_volume   134.594
_cell_formula_units_Z   1
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  0.750  0.250  0.500  1.0
  Li  Li1  1  0.000  0.000  0.000  1.0
  Ca  Ca2  1  0.500  0.500  0.000  1.0
  Hf  Hf3  1  0.250  0.750  0.500  1.0
  F  F4  1  0.495  0.465  0.600  1.0
  F  F5  1  0.235  0.802  0.858  1.0
  F  F6  1  0.535  0.134  0.029  1.0
  F  F7  1  0.105  0.505  0.971  1.0
  F  F8  1  0.866  0.895  0.400  1.0
  F  F9  1  0.198  0.057  0.433  1.0
  F  F10  1  0.943  0.377  0.142  1.0
  F  F11  1  0.623  0.765  0.567  1.0
[/CIF]
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The compound described by Li2CaHfF8 is Zircon-derived structured and crystallizes in the tetragonal I-4 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted trigonal pyramidal geometry to four equivalent F(1) atoms. In the second Li site, Li(2) is bonded in a tetrahedral geometry to four equivalent F(2) atoms. Ca(1) is bonded in a 8-coordinate geometry to four equivalent F(1) and four equivalent F(2) atoms. Hf(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 distorted trigonal planar geometry to one Li(1), one Ca(1), and one Hf(1) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Li(2), one Ca(1), and one Hf(1) atom. is represented by the CIF card [CIF]
data_Li2CaHfF8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.344
_cell_length_b   6.344
_cell_length_c   6.344
_cell_angle_alpha   132.877
_cell_angle_beta   132.877
_cell_angle_gamma   68.847
_symmetry_Int_Tables_number   1
_cell_volume   134.594
_cell_formula_units_Z   1
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  0.750  0.250  0.500  1.0
  Li  Li1  1  0.000  0.000  0.000  1.0
  Ca  Ca2  1  0.500  0.500  0.000  1.0
  Hf  Hf3  1  0.250  0.750  0.500  1.0
  F  F4  1  0.495  0.465  0.600  1.0
  F  F5  1  0.235  0.802  0.858  1.0
  F  F6  1  0.535  0.134  0.029  1.0
  F  F7  1  0.105  0.505  0.971  1.0
  F  F8  1  0.866  0.895  0.400  1.0
  F  F9  1  0.198  0.057  0.433  1.0
  F  F10  1  0.943  0.377  0.142  1.0
  F  F11  1  0.623  0.765  0.567  1.0
[/CIF]
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