The material described by Li3BiF6 crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a linear geometry to two equivalent F(2) atoms. In the second Li site, Li(2) is bonded in a linear geometry to two equivalent F(3) atoms. In the third Li site, Li(3) is bonded in a linear geometry to two equivalent F(1) atoms. Bi(1) is bonded in an octahedral geometry to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to one Li(3) and one Bi(1) atom. In the second F site, F(2) is bonded in a linear geometry to one Li(1) and one Bi(1) atom. In the third F site, F(3) is bonded in a bent 120 degrees geometry to one Li(2) and one Bi(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3BiF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.526
_cell_length_b   7.852
_cell_length_c   7.996
_cell_angle_alpha   79.974
_cell_angle_beta   107.549
_cell_angle_gamma   123.275
_symmetry_Int_Tables_number   1
_cell_volume   376.628
_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  0.000  0.000  0.500  1.0
  Li  Li1  1  0.500  0.500  0.000  1.0
  Li  Li2  1  0.000  0.500  0.000  1.0
  Bi  Bi3  1  0.000  0.000  0.000  1.0
  F  F4  1  0.961  0.275  0.943  1.0
  F  F5  1  0.039  0.725  0.057  1.0
  F  F6  1  0.965  0.972  0.712  1.0
  F  F7  1  0.035  0.028  0.288  1.0
  F  F8  1  0.638  0.763  0.971  1.0
  F  F9  1  0.362  0.237  0.029  1.0
[/CIF]
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The material described by Li3BiF6 crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a linear geometry to two equivalent F(2) atoms. In the second Li site, Li(2) is bonded in a linear geometry to two equivalent F(3) atoms. In the third Li site, Li(3) is bonded in a linear geometry to two equivalent F(1) atoms. Bi(1) is bonded in an octahedral geometry to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to one Li(3) and one Bi(1) atom. In the second F site, F(2) is bonded in a linear geometry to one Li(1) and one Bi(1) atom. In the third F site, F(3) is bonded in a bent 120 degrees geometry to one Li(2) and one Bi(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3BiF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.526
_cell_length_b   7.852
_cell_length_c   7.996
_cell_angle_alpha   79.974
_cell_angle_beta   107.549
_cell_angle_gamma   123.275
_symmetry_Int_Tables_number   1
_cell_volume   376.628
_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  0.000  0.000  0.500  1.0
  Li  Li1  1  0.500  0.500  0.000  1.0
  Li  Li2  1  0.000  0.500  0.000  1.0
  Bi  Bi3  1  0.000  0.000  0.000  1.0
  F  F4  1  0.961  0.275  0.943  1.0
  F  F5  1  0.039  0.725  0.057  1.0
  F  F6  1  0.965  0.972  0.712  1.0
  F  F7  1  0.035  0.028  0.288  1.0
  F  F8  1  0.638  0.763  0.971  1.0
  F  F9  1  0.362  0.237  0.029  1.0
[/CIF]
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