The material described by LiVOF3 crystallizes in the monoclinic Pc space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a see-saw-like geometry to one O(2), one F(1), one F(3), and one F(6) atom. In the second Li site, Li(2) is bonded in a distorted see-saw-like geometry to one O(2), one F(1), one F(3), and one F(6) atom. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one F(1), one F(2), one F(4), one F(5), and one F(6) atom to form corner-sharing VOF5 octahedra. The corner-sharing octahedral tilt angles range from 32-41°. In the second V site, V(2) is bonded to one O(1), one O(2), one F(2), one F(3), one F(4), and one F(5) atom to form corner-sharing VO2F4 octahedra. The corner-sharing octahedral tilt angles range from 32-41°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one V(1) and one V(2) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Li(1), one Li(2), and one V(2) atom. There are six inequivalent F sites. In the first F site, F(1) is bonded in a distorted T-shaped geometry to one Li(1), one Li(2), and one V(1) atom. In the second F site, F(2) is bonded in a bent 150 degrees geometry to one V(1) and one V(2) atom. In the third F site, F(3) is bonded in a distorted T-shaped geometry to one Li(1), one Li(2), and one V(2) atom. In the fourth F site, F(4) is bonded in a bent 150 degrees geometry to one V(1) and one V(2) atom. In the fifth F site, F(5) is bonded in a bent 150 degrees geometry to one V(1) and one V(2) atom. In the sixth F site, F(6) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(2), and one V(1) atom. is represented by the CIF file [CIF]
data_LiVOF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.117
_cell_length_b   5.382
_cell_length_c   12.354
_cell_angle_alpha   71.541
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   322.719
_cell_formula_units_Z   4
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  0.166  0.004  0.747  1.0
  Li  Li1  1  0.834  0.004  0.247  1.0
  Li  Li2  1  0.323  0.496  0.746  1.0
  Li  Li3  1  0.677  0.496  0.246  1.0
  V  V4  1  0.524  0.022  0.506  1.0
  V  V5  1  0.476  0.022  0.006  1.0
  V  V6  1  0.998  0.514  0.487  1.0
  V  V7  1  0.002  0.514  0.987  1.0
  O  O8  1  0.701  0.261  0.534  1.0
  O  O9  1  0.299  0.261  0.034  1.0
  O  O10  1  0.099  0.642  0.852  1.0
  O  O11  1  0.901  0.642  0.352  1.0
  F  F12  1  0.385  0.136  0.844  1.0
  F  F13  1  0.800  0.223  0.959  1.0
  F  F14  1  0.615  0.136  0.344  1.0
  F  F15  1  0.200  0.223  0.459  1.0
  F  F16  1  0.117  0.354  0.650  1.0
  F  F17  1  0.883  0.354  0.150  1.0
  F  F18  1  0.674  0.727  0.969  1.0
  F  F19  1  0.326  0.727  0.469  1.0
  F  F20  1  0.816  0.766  0.548  1.0
  F  F21  1  0.387  0.855  0.658  1.0
  F  F22  1  0.184  0.766  0.048  1.0
  F  F23  1  0.613  0.855  0.158  1.0
[/CIF]
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The material described by LiVOF3 crystallizes in the monoclinic Pc space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a see-saw-like geometry to one O(2), one F(1), one F(3), and one F(6) atom. In the second Li site, Li(2) is bonded in a distorted see-saw-like geometry to one O(2), one F(1), one F(3), and one F(6) atom. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one F(1), one F(2), one F(4), one F(5), and one F(6) atom to form corner-sharing VOF5 octahedra. The corner-sharing octahedral tilt angles range from 32-41°. In the second V site, V(2) is bonded to one O(1), one O(2), one F(2), one F(3), one F(4), and one F(5) atom to form corner-sharing VO2F4 octahedra. The corner-sharing octahedral tilt angles range from 32-41°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one V(1) and one V(2) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Li(1), one Li(2), and one V(2) atom. There are six inequivalent F sites. In the first F site, F(1) is bonded in a distorted T-shaped geometry to one Li(1), one Li(2), and one V(1) atom. In the second F site, F(2) is bonded in a bent 150 degrees geometry to one V(1) and one V(2) atom. In the third F site, F(3) is bonded in a distorted T-shaped geometry to one Li(1), one Li(2), and one V(2) atom. In the fourth F site, F(4) is bonded in a bent 150 degrees geometry to one V(1) and one V(2) atom. In the fifth F site, F(5) is bonded in a bent 150 degrees geometry to one V(1) and one V(2) atom. In the sixth F site, F(6) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(2), and one V(1) atom. is represented by the CIF file [CIF]
data_LiVOF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.117
_cell_length_b   5.382
_cell_length_c   12.354
_cell_angle_alpha   71.541
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   322.719
_cell_formula_units_Z   4
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  0.166  0.004  0.747  1.0
  Li  Li1  1  0.834  0.004  0.247  1.0
  Li  Li2  1  0.323  0.496  0.746  1.0
  Li  Li3  1  0.677  0.496  0.246  1.0
  V  V4  1  0.524  0.022  0.506  1.0
  V  V5  1  0.476  0.022  0.006  1.0
  V  V6  1  0.998  0.514  0.487  1.0
  V  V7  1  0.002  0.514  0.987  1.0
  O  O8  1  0.701  0.261  0.534  1.0
  O  O9  1  0.299  0.261  0.034  1.0
  O  O10  1  0.099  0.642  0.852  1.0
  O  O11  1  0.901  0.642  0.352  1.0
  F  F12  1  0.385  0.136  0.844  1.0
  F  F13  1  0.800  0.223  0.959  1.0
  F  F14  1  0.615  0.136  0.344  1.0
  F  F15  1  0.200  0.223  0.459  1.0
  F  F16  1  0.117  0.354  0.650  1.0
  F  F17  1  0.883  0.354  0.150  1.0
  F  F18  1  0.674  0.727  0.969  1.0
  F  F19  1  0.326  0.727  0.469  1.0
  F  F20  1  0.816  0.766  0.548  1.0
  F  F21  1  0.387  0.855  0.658  1.0
  F  F22  1  0.184  0.766  0.048  1.0
  F  F23  1  0.613  0.855  0.158  1.0
[/CIF]
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