The compound described by LiV3O5F is Ilmenite-derived structured and crystallizes in the triclinic P1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one O(3), one O(6), one O(7), one O(9), and one F(1) atom. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to one O(1), one O(10), one O(4), one O(5), one O(8), and one F(2) atom. There are six inequivalent V sites. In the first V site, V(1) is bonded in a 6-coordinate geometry to one O(1), one O(3), one O(5), one O(8), one O(9), and one F(2) atom. In the second V site, V(2) is bonded to one O(10), one O(2), one O(4), one O(6), one O(7), and one F(1) atom to form a mixture of distorted face and corner-sharing VO5F octahedra. The corner-sharing octahedral tilt angles range from 34-62°. In the third V site, V(3) is bonded to one O(10), one O(2), one O(4), one O(6), one O(8), and one F(1) atom to form a mixture of distorted edge, face, and corner-sharing VO5F octahedra. The corner-sharing octahedral tilt angles range from 52-62°. In the fourth V site, V(4) is bonded to one O(1), one O(3), one O(5), one O(7), one O(9), and one F(2) atom to form a mixture of distorted edge and corner-sharing VO5F octahedra. The corner-sharing octahedral tilt angles are 55°. In the fifth V site, V(5) is bonded to one O(2), one O(3), one O(5), one O(7), one O(9), and one F(1) atom to form a mixture of edge and corner-sharing VO5F octahedra. The corner-sharing octahedral tilt angles range from 42-51°. In the sixth V site, V(6) is bonded to one O(1), one O(10), one O(4), one O(6), one O(8), and one F(2) atom to form a mixture of edge and corner-sharing VO5F octahedra. The corner-sharing octahedral tilt angles range from 34-49°. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Li(2), one V(1), one V(4), and one V(6) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one V(2), one V(3), and one V(5) atom. In the third O site, O(3) is bonded in a see-saw-like geometry to one Li(1), one V(1), one V(4), and one V(5) atom. In the fourth O site, O(4) is bonded in a see-saw-like geometry to one Li(2), one V(2), one V(3), and one V(6) atom. In the fifth O site, O(5) is bonded to one Li(2), one V(1), one V(4), and one V(5) atom to form a mixture of distorted edge and corner-sharing OLiV3 trigonal pyramids. In the sixth O site, O(6) is bonded in a distorted see-saw-like geometry to one Li(1), one V(2), one V(3), and one V(6) atom. In the seventh O site, O(7) is bonded to one Li(1), one V(2), one V(4), and one V(5) atom to form a mixture of edge and corner-sharing OLiV3 trigonal pyramids. In the eighth O site, O(8) is bonded to one Li(2), one V(1), one V(3), and one V(6) atom to form a mixture of distorted edge and corner-sharing OLiV3 trigonal pyramids. In the ninth O site, O(9) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one V(1), one V(4), and one V(5) atom. In the tenth O site, O(10) is bonded to one Li(2), one V(2), one V(3), and one V(6) atom to form a mixture of distorted edge and corner-sharing OLiV3 trigonal pyramids. There are two inequivalent F sites. In the first F site, F(1) is bonded in a 4-coordinate geometry to one Li(1), one V(2), one V(3), and one V(5) atom. In the second F site, F(2) is bonded in a 4-coordinate geometry to one Li(2), one V(1), one V(4), and one V(6) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiV3O5F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.095
_cell_length_b   8.983
_cell_length_c   5.520
_cell_angle_alpha   107.593
_cell_angle_beta   116.329
_cell_angle_gamma   90.351
_symmetry_Int_Tables_number   1
_cell_volume   212.896
_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  0.337  0.433  0.605  1.0
  Li  Li1  1  0.813  0.928  0.598  1.0
  V  V2  1  0.203  0.093  0.432  1.0
  V  V3  1  0.705  0.586  0.435  1.0
  V  V4  1  0.008  0.684  0.056  1.0
  V  V5  1  0.512  0.180  0.052  1.0
  V  V6  1  0.985  0.321  0.958  1.0
  V  V7  1  0.475  0.824  0.978  1.0
  O  O8  1  0.440  0.031  0.230  1.0
  O  O9  1  0.947  0.536  0.204  1.0
  O  O10  1  0.542  0.254  0.747  1.0
  O  O11  1  0.042  0.755  0.763  1.0
  O  O12  1  0.080  0.129  0.740  1.0
  O  O13  1  0.587  0.639  0.763  1.0
  O  O14  1  0.428  0.380  0.238  1.0
  O  O15  1  0.943  0.881  0.246  1.0
  O  O16  1  0.972  0.207  0.239  1.0
  O  O17  1  0.449  0.714  0.243  1.0
  F  F18  1  0.012  0.460  0.723  1.0
  F  F19  1  0.521  0.965  0.750  1.0
[/CIF]
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The compound described by LiV3O5F is Ilmenite-derived structured and crystallizes in the triclinic P1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one O(3), one O(6), one O(7), one O(9), and one F(1) atom. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to one O(1), one O(10), one O(4), one O(5), one O(8), and one F(2) atom. There are six inequivalent V sites. In the first V site, V(1) is bonded in a 6-coordinate geometry to one O(1), one O(3), one O(5), one O(8), one O(9), and one F(2) atom. In the second V site, V(2) is bonded to one O(10), one O(2), one O(4), one O(6), one O(7), and one F(1) atom to form a mixture of distorted face and corner-sharing VO5F octahedra. The corner-sharing octahedral tilt angles range from 34-62°. In the third V site, V(3) is bonded to one O(10), one O(2), one O(4), one O(6), one O(8), and one F(1) atom to form a mixture of distorted edge, face, and corner-sharing VO5F octahedra. The corner-sharing octahedral tilt angles range from 52-62°. In the fourth V site, V(4) is bonded to one O(1), one O(3), one O(5), one O(7), one O(9), and one F(2) atom to form a mixture of distorted edge and corner-sharing VO5F octahedra. The corner-sharing octahedral tilt angles are 55°. In the fifth V site, V(5) is bonded to one O(2), one O(3), one O(5), one O(7), one O(9), and one F(1) atom to form a mixture of edge and corner-sharing VO5F octahedra. The corner-sharing octahedral tilt angles range from 42-51°. In the sixth V site, V(6) is bonded to one O(1), one O(10), one O(4), one O(6), one O(8), and one F(2) atom to form a mixture of edge and corner-sharing VO5F octahedra. The corner-sharing octahedral tilt angles range from 34-49°. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Li(2), one V(1), one V(4), and one V(6) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one V(2), one V(3), and one V(5) atom. In the third O site, O(3) is bonded in a see-saw-like geometry to one Li(1), one V(1), one V(4), and one V(5) atom. In the fourth O site, O(4) is bonded in a see-saw-like geometry to one Li(2), one V(2), one V(3), and one V(6) atom. In the fifth O site, O(5) is bonded to one Li(2), one V(1), one V(4), and one V(5) atom to form a mixture of distorted edge and corner-sharing OLiV3 trigonal pyramids. In the sixth O site, O(6) is bonded in a distorted see-saw-like geometry to one Li(1), one V(2), one V(3), and one V(6) atom. In the seventh O site, O(7) is bonded to one Li(1), one V(2), one V(4), and one V(5) atom to form a mixture of edge and corner-sharing OLiV3 trigonal pyramids. In the eighth O site, O(8) is bonded to one Li(2), one V(1), one V(3), and one V(6) atom to form a mixture of distorted edge and corner-sharing OLiV3 trigonal pyramids. In the ninth O site, O(9) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one V(1), one V(4), and one V(5) atom. In the tenth O site, O(10) is bonded to one Li(2), one V(2), one V(3), and one V(6) atom to form a mixture of distorted edge and corner-sharing OLiV3 trigonal pyramids. There are two inequivalent F sites. In the first F site, F(1) is bonded in a 4-coordinate geometry to one Li(1), one V(2), one V(3), and one V(5) atom. In the second F site, F(2) is bonded in a 4-coordinate geometry to one Li(2), one V(1), one V(4), and one V(6) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiV3O5F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.095
_cell_length_b   8.983
_cell_length_c   5.520
_cell_angle_alpha   107.593
_cell_angle_beta   116.329
_cell_angle_gamma   90.351
_symmetry_Int_Tables_number   1
_cell_volume   212.896
_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  0.337  0.433  0.605  1.0
  Li  Li1  1  0.813  0.928  0.598  1.0
  V  V2  1  0.203  0.093  0.432  1.0
  V  V3  1  0.705  0.586  0.435  1.0
  V  V4  1  0.008  0.684  0.056  1.0
  V  V5  1  0.512  0.180  0.052  1.0
  V  V6  1  0.985  0.321  0.958  1.0
  V  V7  1  0.475  0.824  0.978  1.0
  O  O8  1  0.440  0.031  0.230  1.0
  O  O9  1  0.947  0.536  0.204  1.0
  O  O10  1  0.542  0.254  0.747  1.0
  O  O11  1  0.042  0.755  0.763  1.0
  O  O12  1  0.080  0.129  0.740  1.0
  O  O13  1  0.587  0.639  0.763  1.0
  O  O14  1  0.428  0.380  0.238  1.0
  O  O15  1  0.943  0.881  0.246  1.0
  O  O16  1  0.972  0.207  0.239  1.0
  O  O17  1  0.449  0.714  0.243  1.0
  F  F18  1  0.012  0.460  0.723  1.0
  F  F19  1  0.521  0.965  0.750  1.0
[/CIF]
.