The crystal structure described by LiV2F7 crystallizes in the orthorhombic Imma space group. Li(1) is bonded in a linear geometry to two equivalent F(1) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent F(3) and four equivalent F(2) atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedral tilt angles range from 39-41°. In the second V site, V(2) is bonded to two equivalent F(1) and four equivalent F(2) atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedral tilt angles are 41°. There are three inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to one Li(1) and one V(2) atom. In the second F site, F(2) is bonded in a distorted bent 150 degrees geometry to one V(1) and one V(2) atom. In the third F site, F(3) is bonded in a bent 150 degrees geometry to two equivalent V(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiV2F7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.469
_cell_length_b   7.469
_cell_length_c   7.469
_cell_angle_alpha   123.022
_cell_angle_beta   119.390
_cell_angle_gamma   87.953
_symmetry_Int_Tables_number   1
_cell_volume   288.732
_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  0.500  0.500  0.000  1.0
  Li  Li1  1  0.000  0.000  0.000  1.0
  V  V2  1  0.000  0.000  0.500  1.0
  V  V3  1  0.500  0.000  0.000  1.0
  V  V4  1  0.000  0.500  0.500  1.0
  V  V5  1  0.500  0.000  0.500  1.0
  F  F6  1  0.050  0.294  0.244  1.0
  F  F7  1  0.181  0.943  0.366  1.0
  F  F8  1  0.576  0.943  0.761  1.0
  F  F9  1  0.550  0.305  0.756  1.0
  F  F10  1  0.250  0.095  0.845  1.0
  F  F11  1  0.681  0.315  0.239  1.0
  F  F12  1  0.076  0.315  0.634  1.0
  F  F13  1  0.924  0.685  0.366  1.0
  F  F14  1  0.319  0.685  0.761  1.0
  F  F15  1  0.750  0.905  0.155  1.0
  F  F16  1  0.450  0.695  0.244  1.0
  F  F17  1  0.424  0.057  0.239  1.0
  F  F18  1  0.819  0.057  0.634  1.0
  F  F19  1  0.950  0.706  0.756  1.0
[/CIF]
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The crystal structure described by LiV2F7 crystallizes in the orthorhombic Imma space group. Li(1) is bonded in a linear geometry to two equivalent F(1) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent F(3) and four equivalent F(2) atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedral tilt angles range from 39-41°. In the second V site, V(2) is bonded to two equivalent F(1) and four equivalent F(2) atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedral tilt angles are 41°. There are three inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to one Li(1) and one V(2) atom. In the second F site, F(2) is bonded in a distorted bent 150 degrees geometry to one V(1) and one V(2) atom. In the third F site, F(3) is bonded in a bent 150 degrees geometry to two equivalent V(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiV2F7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.469
_cell_length_b   7.469
_cell_length_c   7.469
_cell_angle_alpha   123.022
_cell_angle_beta   119.390
_cell_angle_gamma   87.953
_symmetry_Int_Tables_number   1
_cell_volume   288.732
_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  0.500  0.500  0.000  1.0
  Li  Li1  1  0.000  0.000  0.000  1.0
  V  V2  1  0.000  0.000  0.500  1.0
  V  V3  1  0.500  0.000  0.000  1.0
  V  V4  1  0.000  0.500  0.500  1.0
  V  V5  1  0.500  0.000  0.500  1.0
  F  F6  1  0.050  0.294  0.244  1.0
  F  F7  1  0.181  0.943  0.366  1.0
  F  F8  1  0.576  0.943  0.761  1.0
  F  F9  1  0.550  0.305  0.756  1.0
  F  F10  1  0.250  0.095  0.845  1.0
  F  F11  1  0.681  0.315  0.239  1.0
  F  F12  1  0.076  0.315  0.634  1.0
  F  F13  1  0.924  0.685  0.366  1.0
  F  F14  1  0.319  0.685  0.761  1.0
  F  F15  1  0.750  0.905  0.155  1.0
  F  F16  1  0.450  0.695  0.244  1.0
  F  F17  1  0.424  0.057  0.239  1.0
  F  F18  1  0.819  0.057  0.634  1.0
  F  F19  1  0.950  0.706  0.756  1.0
[/CIF]
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