The structure described by Li3Zr is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted body-centered cubic geometry to four equivalent Li(2) and four equivalent Zr(1) atoms. In the second Li site, Li(2) is bonded in a 14-coordinate geometry to eight equivalent Li(1) and six equivalent Zr(1) atoms. Zr(1) is bonded in a distorted body-centered cubic geometry to six equivalent Li(2) and eight equivalent Li(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.732
_cell_length_b   4.732
_cell_length_c   4.732
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   74.911
_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  0.250  0.250  0.250  1.0
  Li  Li1  1  0.750  0.750  0.750  1.0
  Li  Li2  1  0.500  0.500  0.500  1.0
  Zr  Zr3  1  0.000  0.000  0.000  1.0
[/CIF]
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The structure described by Li3Zr is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted body-centered cubic geometry to four equivalent Li(2) and four equivalent Zr(1) atoms. In the second Li site, Li(2) is bonded in a 14-coordinate geometry to eight equivalent Li(1) and six equivalent Zr(1) atoms. Zr(1) is bonded in a distorted body-centered cubic geometry to six equivalent Li(2) and eight equivalent Li(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.732
_cell_length_b   4.732
_cell_length_c   4.732
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   74.911
_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  0.250  0.250  0.250  1.0
  Li  Li1  1  0.750  0.750  0.750  1.0
  Li  Li2  1  0.500  0.500  0.500  1.0
  Zr  Zr3  1  0.000  0.000  0.000  1.0
[/CIF]
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