The material described by Li3VO3F is Caswellsilverite-derived structured and crystallizes in the monoclinic C2/c space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent F(1) atoms to form LiO4F2 octahedra that share  a cornercorner with one Li(3)O4F2 octahedra,  a cornercorner with one V(1)O5F octahedra, corners with four equivalent Li(2)O5F octahedra, edges with two equivalent Li(1)O4F2 octahedra, edges with two equivalent Li(2)O5F octahedra, edges with four equivalent Li(3)O4F2 octahedra, and edges with four equivalent V(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 1-11°. In the second Li site, Li(2) is bonded to one O(3), two equivalent O(1), two equivalent O(2), and one F(1) atom to form LiO5F octahedra that share  a cornercorner with one Li(3)O4F2 octahedra,  a cornercorner with one V(1)O5F octahedra, corners with four equivalent Li(1)O4F2 octahedra, edges with two equivalent Li(1)O4F2 octahedra, edges with two equivalent Li(2)O5F octahedra, edges with four equivalent Li(3)O4F2 octahedra, and edges with four equivalent V(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 1-11°. In the third Li site, Li(3) is bonded to one O(1), one O(3), two equivalent O(2), and two equivalent F(1) atoms to form LiO4F2 octahedra that share  a cornercorner with one Li(1)O4F2 octahedra,  a cornercorner with one Li(2)O5F octahedra, corners with four equivalent V(1)O5F octahedra, edges with two equivalent Li(3)O4F2 octahedra, edges with two equivalent V(1)O5F octahedra, edges with four equivalent Li(1)O4F2 octahedra, and edges with four equivalent Li(2)O5F octahedra. The corner-sharing octahedral tilt angles range from 2-11°. V(1) is bonded to one O(2), two equivalent O(1), two equivalent O(3), and one F(1) atom to form VO5F octahedra that share  a cornercorner with one Li(1)O4F2 octahedra,  a cornercorner with one Li(2)O5F octahedra, corners with four equivalent Li(3)O4F2 octahedra, edges with two equivalent Li(3)O4F2 octahedra, edges with two equivalent V(1)O5F octahedra, edges with four equivalent Li(1)O4F2 octahedra, and edges with four equivalent Li(2)O5F octahedra. The corner-sharing octahedral tilt angles range from 4-10°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(3), two equivalent Li(2), and two equivalent V(1) atoms to form OLi4V2 octahedra that share  a cornercorner with one O(3)Li4V2 octahedra,  a cornercorner with one O(2)Li5V octahedra, corners with four equivalent F(1)Li5V octahedra, edges with two equivalent O(1)Li4V2 octahedra, edges with two equivalent F(1)Li5V octahedra, edges with four equivalent O(3)Li4V2 octahedra, and edges with four equivalent O(2)Li5V octahedra. The corner-sharing octahedral tilt angles range from 3-8°. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(2), two equivalent Li(3), and one V(1) atom to form OLi5V octahedra that share  a cornercorner with one O(1)Li4V2 octahedra,  a cornercorner with one F(1)Li5V octahedra, corners with four equivalent O(3)Li4V2 octahedra, edges with two equivalent O(3)Li4V2 octahedra, edges with two equivalent O(2)Li5V octahedra, edges with four equivalent O(1)Li4V2 octahedra, and edges with four equivalent F(1)Li5V octahedra. The corner-sharing octahedral tilt angles range from 3-10°. In the third O site, O(3) is bonded to one Li(2), one Li(3), two equivalent Li(1), and two equivalent V(1) atoms to form OLi4V2 octahedra that share  a cornercorner with one O(1)Li4V2 octahedra,  a cornercorner with one F(1)Li5V octahedra, corners with four equivalent O(2)Li5V octahedra, edges with two equivalent O(3)Li4V2 octahedra, edges with two equivalent O(2)Li5V octahedra, edges with four equivalent O(1)Li4V2 octahedra, and edges with four equivalent F(1)Li5V octahedra. The corner-sharing octahedral tilt angles range from 3-10°. F(1) is bonded to one Li(2), two equivalent Li(1), two equivalent Li(3), and one V(1) atom to form FLi5V octahedra that share  a cornercorner with one O(3)Li4V2 octahedra,  a cornercorner with one O(2)Li5V octahedra, corners with four equivalent O(1)Li4V2 octahedra, edges with two equivalent O(1)Li4V2 octahedra, edges with two equivalent F(1)Li5V octahedra, edges with four equivalent O(3)Li4V2 octahedra, and edges with four equivalent O(2)Li5V octahedra. The corner-sharing octahedral tilt angles range from 3-8°. is represented by the CIF card [CIF]
data_Li3VO3F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.861
_cell_length_b   5.861
_cell_length_c   9.446
_cell_angle_alpha   71.056
_cell_angle_beta   71.056
_cell_angle_gamma   87.229
_symmetry_Int_Tables_number   1
_cell_volume   289.673
_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  0.553  0.306  0.138  1.0
  Li  Li1  1  0.306  0.553  0.638  1.0
  Li  Li2  1  0.188  0.936  0.375  1.0
  Li  Li3  1  0.562  0.826  0.122  1.0
  Li  Li4  1  0.174  0.438  0.378  1.0
  Li  Li5  1  0.064  0.812  0.125  1.0
  Li  Li6  1  0.936  0.188  0.875  1.0
  Li  Li7  1  0.826  0.562  0.622  1.0
  Li  Li8  1  0.438  0.174  0.878  1.0
  Li  Li9  1  0.812  0.064  0.625  1.0
  Li  Li10  1  0.694  0.447  0.362  1.0
  Li  Li11  1  0.447  0.694  0.862  1.0
  V  V12  1  0.060  0.294  0.122  1.0
  V  V13  1  0.294  0.060  0.622  1.0
  V  V14  1  0.706  0.940  0.378  1.0
  V  V15  1  0.940  0.706  0.878  1.0
  O  O16  1  0.814  0.070  0.140  1.0
  O  O17  1  0.070  0.814  0.640  1.0
  O  O18  1  0.300  0.089  0.118  1.0
  O  O19  1  0.841  0.558  0.114  1.0
  O  O20  1  0.089  0.300  0.618  1.0
  O  O21  1  0.558  0.841  0.614  1.0
  O  O22  1  0.442  0.159  0.386  1.0
  O  O23  1  0.911  0.700  0.382  1.0
  O  O24  1  0.159  0.442  0.886  1.0
  O  O25  1  0.700  0.911  0.882  1.0
  O  O26  1  0.930  0.186  0.360  1.0
  O  O27  1  0.186  0.930  0.860  1.0
  F  F28  1  0.445  0.694  0.367  1.0
  F  F29  1  0.694  0.445  0.867  1.0
  F  F30  1  0.306  0.555  0.133  1.0
  F  F31  1  0.555  0.306  0.633  1.0
[/CIF]
.
The material described by Li3VO3F is Caswellsilverite-derived structured and crystallizes in the monoclinic C2/c space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent F(1) atoms to form LiO4F2 octahedra that share  a cornercorner with one Li(3)O4F2 octahedra,  a cornercorner with one V(1)O5F octahedra, corners with four equivalent Li(2)O5F octahedra, edges with two equivalent Li(1)O4F2 octahedra, edges with two equivalent Li(2)O5F octahedra, edges with four equivalent Li(3)O4F2 octahedra, and edges with four equivalent V(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 1-11°. In the second Li site, Li(2) is bonded to one O(3), two equivalent O(1), two equivalent O(2), and one F(1) atom to form LiO5F octahedra that share  a cornercorner with one Li(3)O4F2 octahedra,  a cornercorner with one V(1)O5F octahedra, corners with four equivalent Li(1)O4F2 octahedra, edges with two equivalent Li(1)O4F2 octahedra, edges with two equivalent Li(2)O5F octahedra, edges with four equivalent Li(3)O4F2 octahedra, and edges with four equivalent V(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 1-11°. In the third Li site, Li(3) is bonded to one O(1), one O(3), two equivalent O(2), and two equivalent F(1) atoms to form LiO4F2 octahedra that share  a cornercorner with one Li(1)O4F2 octahedra,  a cornercorner with one Li(2)O5F octahedra, corners with four equivalent V(1)O5F octahedra, edges with two equivalent Li(3)O4F2 octahedra, edges with two equivalent V(1)O5F octahedra, edges with four equivalent Li(1)O4F2 octahedra, and edges with four equivalent Li(2)O5F octahedra. The corner-sharing octahedral tilt angles range from 2-11°. V(1) is bonded to one O(2), two equivalent O(1), two equivalent O(3), and one F(1) atom to form VO5F octahedra that share  a cornercorner with one Li(1)O4F2 octahedra,  a cornercorner with one Li(2)O5F octahedra, corners with four equivalent Li(3)O4F2 octahedra, edges with two equivalent Li(3)O4F2 octahedra, edges with two equivalent V(1)O5F octahedra, edges with four equivalent Li(1)O4F2 octahedra, and edges with four equivalent Li(2)O5F octahedra. The corner-sharing octahedral tilt angles range from 4-10°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(3), two equivalent Li(2), and two equivalent V(1) atoms to form OLi4V2 octahedra that share  a cornercorner with one O(3)Li4V2 octahedra,  a cornercorner with one O(2)Li5V octahedra, corners with four equivalent F(1)Li5V octahedra, edges with two equivalent O(1)Li4V2 octahedra, edges with two equivalent F(1)Li5V octahedra, edges with four equivalent O(3)Li4V2 octahedra, and edges with four equivalent O(2)Li5V octahedra. The corner-sharing octahedral tilt angles range from 3-8°. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(2), two equivalent Li(3), and one V(1) atom to form OLi5V octahedra that share  a cornercorner with one O(1)Li4V2 octahedra,  a cornercorner with one F(1)Li5V octahedra, corners with four equivalent O(3)Li4V2 octahedra, edges with two equivalent O(3)Li4V2 octahedra, edges with two equivalent O(2)Li5V octahedra, edges with four equivalent O(1)Li4V2 octahedra, and edges with four equivalent F(1)Li5V octahedra. The corner-sharing octahedral tilt angles range from 3-10°. In the third O site, O(3) is bonded to one Li(2), one Li(3), two equivalent Li(1), and two equivalent V(1) atoms to form OLi4V2 octahedra that share  a cornercorner with one O(1)Li4V2 octahedra,  a cornercorner with one F(1)Li5V octahedra, corners with four equivalent O(2)Li5V octahedra, edges with two equivalent O(3)Li4V2 octahedra, edges with two equivalent O(2)Li5V octahedra, edges with four equivalent O(1)Li4V2 octahedra, and edges with four equivalent F(1)Li5V octahedra. The corner-sharing octahedral tilt angles range from 3-10°. F(1) is bonded to one Li(2), two equivalent Li(1), two equivalent Li(3), and one V(1) atom to form FLi5V octahedra that share  a cornercorner with one O(3)Li4V2 octahedra,  a cornercorner with one O(2)Li5V octahedra, corners with four equivalent O(1)Li4V2 octahedra, edges with two equivalent O(1)Li4V2 octahedra, edges with two equivalent F(1)Li5V octahedra, edges with four equivalent O(3)Li4V2 octahedra, and edges with four equivalent O(2)Li5V octahedra. The corner-sharing octahedral tilt angles range from 3-8°. is represented by the CIF card [CIF]
data_Li3VO3F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.861
_cell_length_b   5.861
_cell_length_c   9.446
_cell_angle_alpha   71.056
_cell_angle_beta   71.056
_cell_angle_gamma   87.229
_symmetry_Int_Tables_number   1
_cell_volume   289.673
_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  0.553  0.306  0.138  1.0
  Li  Li1  1  0.306  0.553  0.638  1.0
  Li  Li2  1  0.188  0.936  0.375  1.0
  Li  Li3  1  0.562  0.826  0.122  1.0
  Li  Li4  1  0.174  0.438  0.378  1.0
  Li  Li5  1  0.064  0.812  0.125  1.0
  Li  Li6  1  0.936  0.188  0.875  1.0
  Li  Li7  1  0.826  0.562  0.622  1.0
  Li  Li8  1  0.438  0.174  0.878  1.0
  Li  Li9  1  0.812  0.064  0.625  1.0
  Li  Li10  1  0.694  0.447  0.362  1.0
  Li  Li11  1  0.447  0.694  0.862  1.0
  V  V12  1  0.060  0.294  0.122  1.0
  V  V13  1  0.294  0.060  0.622  1.0
  V  V14  1  0.706  0.940  0.378  1.0
  V  V15  1  0.940  0.706  0.878  1.0
  O  O16  1  0.814  0.070  0.140  1.0
  O  O17  1  0.070  0.814  0.640  1.0
  O  O18  1  0.300  0.089  0.118  1.0
  O  O19  1  0.841  0.558  0.114  1.0
  O  O20  1  0.089  0.300  0.618  1.0
  O  O21  1  0.558  0.841  0.614  1.0
  O  O22  1  0.442  0.159  0.386  1.0
  O  O23  1  0.911  0.700  0.382  1.0
  O  O24  1  0.159  0.442  0.886  1.0
  O  O25  1  0.700  0.911  0.882  1.0
  O  O26  1  0.930  0.186  0.360  1.0
  O  O27  1  0.186  0.930  0.860  1.0
  F  F28  1  0.445  0.694  0.367  1.0
  F  F29  1  0.694  0.445  0.867  1.0
  F  F30  1  0.306  0.555  0.133  1.0
  F  F31  1  0.555  0.306  0.633  1.0
[/CIF]
.