The crystal structure described by LiV4OF11 crystallizes in the monoclinic P2 space group. Li(1) is bonded in a trigonal planar geometry to one O(1) and two equivalent F(2) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded to one F(1), one F(2), one F(3), one F(5), one F(6), and one F(7) atom to form VF6 octahedra that share corners with two equivalent V(1)F6 octahedra and corners with four equivalent V(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 30-40°. In the second V site, V(2) is bonded to one O(1), one F(2), one F(3), one F(4), one F(5), and one F(6) atom to form VOF5 octahedra that share corners with two equivalent V(2)OF5 octahedra and corners with four equivalent V(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 27-40°. O(1) is bonded in a distorted T-shaped geometry to one Li(1) and two equivalent V(2) atoms. There are seven inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to two equivalent V(1) atoms. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Li(1), one V(1), and one V(2) atom. In the third F site, F(3) is bonded in a bent 150 degrees geometry to one V(1) and one V(2) atom. In the fourth F site, F(4) is bonded in a bent 150 degrees geometry to two equivalent V(2) atoms. 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 bent 150 degrees geometry to one V(1) and one V(2) atom. In the seventh F site, F(7) is bonded in a bent 150 degrees geometry to two equivalent V(1) atoms. is represented by the CIF card [CIF]
data_LiV4OF11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.274
_cell_length_b   5.568
_cell_length_c   7.498
_cell_angle_alpha   86.232
_cell_angle_beta   90.011
_cell_angle_gamma   89.989
_symmetry_Int_Tables_number   1
_cell_volume   219.732
_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  0.983  0.500  0.750  1.0
  V  V1  1  0.999  0.000  0.496  1.0
  V  V2  1  0.999  0.000  0.004  1.0
  V  V3  1  0.508  0.501  0.990  1.0
  V  V4  1  0.508  0.499  0.510  1.0
  O  O5  1  0.589  0.500  0.750  1.0
  F  F6  1  0.116  0.000  0.250  1.0
  F  F7  1  0.175  0.316  0.935  1.0
  F  F8  1  0.175  0.684  0.564  1.0
  F  F9  1  0.293  0.806  0.944  1.0
  F  F10  1  0.293  0.194  0.556  1.0
  F  F11  1  0.408  0.500  0.250  1.0
  F  F12  1  0.701  0.191  0.055  1.0
  F  F13  1  0.701  0.809  0.445  1.0
  F  F14  1  0.818  0.691  0.048  1.0
  F  F15  1  0.818  0.309  0.453  1.0
  F  F16  1  0.890  1.000  0.750  1.0
[/CIF]
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The crystal structure described by LiV4OF11 crystallizes in the monoclinic P2 space group. Li(1) is bonded in a trigonal planar geometry to one O(1) and two equivalent F(2) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded to one F(1), one F(2), one F(3), one F(5), one F(6), and one F(7) atom to form VF6 octahedra that share corners with two equivalent V(1)F6 octahedra and corners with four equivalent V(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 30-40°. In the second V site, V(2) is bonded to one O(1), one F(2), one F(3), one F(4), one F(5), and one F(6) atom to form VOF5 octahedra that share corners with two equivalent V(2)OF5 octahedra and corners with four equivalent V(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 27-40°. O(1) is bonded in a distorted T-shaped geometry to one Li(1) and two equivalent V(2) atoms. There are seven inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to two equivalent V(1) atoms. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Li(1), one V(1), and one V(2) atom. In the third F site, F(3) is bonded in a bent 150 degrees geometry to one V(1) and one V(2) atom. In the fourth F site, F(4) is bonded in a bent 150 degrees geometry to two equivalent V(2) atoms. 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 bent 150 degrees geometry to one V(1) and one V(2) atom. In the seventh F site, F(7) is bonded in a bent 150 degrees geometry to two equivalent V(1) atoms. is represented by the CIF card [CIF]
data_LiV4OF11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.274
_cell_length_b   5.568
_cell_length_c   7.498
_cell_angle_alpha   86.232
_cell_angle_beta   90.011
_cell_angle_gamma   89.989
_symmetry_Int_Tables_number   1
_cell_volume   219.732
_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  0.983  0.500  0.750  1.0
  V  V1  1  0.999  0.000  0.496  1.0
  V  V2  1  0.999  0.000  0.004  1.0
  V  V3  1  0.508  0.501  0.990  1.0
  V  V4  1  0.508  0.499  0.510  1.0
  O  O5  1  0.589  0.500  0.750  1.0
  F  F6  1  0.116  0.000  0.250  1.0
  F  F7  1  0.175  0.316  0.935  1.0
  F  F8  1  0.175  0.684  0.564  1.0
  F  F9  1  0.293  0.806  0.944  1.0
  F  F10  1  0.293  0.194  0.556  1.0
  F  F11  1  0.408  0.500  0.250  1.0
  F  F12  1  0.701  0.191  0.055  1.0
  F  F13  1  0.701  0.809  0.445  1.0
  F  F14  1  0.818  0.691  0.048  1.0
  F  F15  1  0.818  0.309  0.453  1.0
  F  F16  1  0.890  1.000  0.750  1.0
[/CIF]
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