The material described by LiVOF4 crystallizes in the orthorhombic Cmc2_1 space group. Li(1) is bonded to one F(3), one F(4), and two equivalent F(1) atoms to form distorted LiF4 trigonal pyramids that share corners with four equivalent V(1)O2F4 octahedra and corners with two equivalent Li(1)F4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 19-65°. V(1) is bonded to two equivalent O(1), one F(1), one F(2), one F(3), and one F(4) atom to form VO2F4 octahedra that share corners with two equivalent V(1)O2F4 octahedra and corners with four equivalent Li(1)F4 trigonal pyramids. The corner-sharing octahedral tilt angles are 10°. O(1) is bonded in a linear geometry to two equivalent V(1) atoms. There are four inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to two equivalent Li(1) and one V(1) atom. In the second F site, F(2) is bonded in a single-bond geometry to one V(1) atom. In the third F site, F(3) is bonded in a bent 150 degrees geometry to one Li(1) and one V(1) atom. In the fourth F site, F(4) is bonded in a bent 120 degrees geometry to one Li(1) and one V(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiVOF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.419
_cell_length_b   5.419
_cell_length_c   10.246
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   140.956
_symmetry_Int_Tables_number   1
_cell_volume   189.511
_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  0.884  0.116  0.561  1.0
  Li  Li1  1  0.116  0.884  0.061  1.0
  V  V2  1  0.810  0.190  0.252  1.0
  V  V3  1  0.190  0.810  0.752  1.0
  O  O4  1  0.699  0.301  0.739  1.0
  O  O5  1  0.301  0.699  0.239  1.0
  F  F6  1  0.677  0.323  0.116  1.0
  F  F7  1  0.692  0.308  0.383  1.0
  F  F8  1  0.944  0.056  0.132  1.0
  F  F9  1  0.936  0.064  0.379  1.0
  F  F10  1  0.064  0.936  0.879  1.0
  F  F11  1  0.056  0.944  0.632  1.0
  F  F12  1  0.308  0.692  0.883  1.0
  F  F13  1  0.323  0.677  0.616  1.0
[/CIF]
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The material described by LiVOF4 crystallizes in the orthorhombic Cmc2_1 space group. Li(1) is bonded to one F(3), one F(4), and two equivalent F(1) atoms to form distorted LiF4 trigonal pyramids that share corners with four equivalent V(1)O2F4 octahedra and corners with two equivalent Li(1)F4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 19-65°. V(1) is bonded to two equivalent O(1), one F(1), one F(2), one F(3), and one F(4) atom to form VO2F4 octahedra that share corners with two equivalent V(1)O2F4 octahedra and corners with four equivalent Li(1)F4 trigonal pyramids. The corner-sharing octahedral tilt angles are 10°. O(1) is bonded in a linear geometry to two equivalent V(1) atoms. There are four inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to two equivalent Li(1) and one V(1) atom. In the second F site, F(2) is bonded in a single-bond geometry to one V(1) atom. In the third F site, F(3) is bonded in a bent 150 degrees geometry to one Li(1) and one V(1) atom. In the fourth F site, F(4) is bonded in a bent 120 degrees geometry to one Li(1) and one V(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiVOF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.419
_cell_length_b   5.419
_cell_length_c   10.246
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   140.956
_symmetry_Int_Tables_number   1
_cell_volume   189.511
_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  0.884  0.116  0.561  1.0
  Li  Li1  1  0.116  0.884  0.061  1.0
  V  V2  1  0.810  0.190  0.252  1.0
  V  V3  1  0.190  0.810  0.752  1.0
  O  O4  1  0.699  0.301  0.739  1.0
  O  O5  1  0.301  0.699  0.239  1.0
  F  F6  1  0.677  0.323  0.116  1.0
  F  F7  1  0.692  0.308  0.383  1.0
  F  F8  1  0.944  0.056  0.132  1.0
  F  F9  1  0.936  0.064  0.379  1.0
  F  F10  1  0.064  0.936  0.879  1.0
  F  F11  1  0.056  0.944  0.632  1.0
  F  F12  1  0.308  0.692  0.883  1.0
  F  F13  1  0.323  0.677  0.616  1.0
[/CIF]
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