The compound described by LiV4OF11 crystallizes in the triclinic P1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a trigonal planar geometry to one O(2), one F(11), and one F(18) atom. In the second Li site, Li(2) is bonded in a distorted trigonal planar geometry to one O(1), one F(12), one F(16), and one F(5) atom. There are eight inequivalent V sites. In the first V site, V(1) is bonded to one F(1), one F(10), one F(18), one F(3), one F(4), and one F(6) atom to form corner-sharing VF6 octahedra. The corner-sharing octahedral tilt angles range from 31-43°. In the second V site, V(2) is bonded to one O(1), one F(12), one F(13), one F(16), one F(19), and one F(8) atom to form VOF5 octahedra that share corners with three equivalent V(3)F6 octahedra and corners with three equivalent V(8)OF5 octahedra. The corner-sharing octahedral tilt angles range from 30-44°. In the third V site, V(3) is bonded to one F(12), one F(14), one F(16), one F(2), one F(5), and one F(8) atom to form corner-sharing VF6 octahedra. The corner-sharing octahedral tilt angles range from 30-44°. In the fourth V site, V(4) is bonded to one F(1), one F(17), one F(20), one F(22), one F(3), and one F(6) atom to form VF6 octahedra that share corners with three equivalent V(1)F6 octahedra and corners with three equivalent V(8)OF5 octahedra. The corner-sharing octahedral tilt angles range from 31-38°. In the fifth V site, V(5) is bonded to one F(10), one F(11), one F(15), one F(18), one F(4), and one F(7) atom to form VF6 octahedra that share corners with three equivalent V(1)F6 octahedra and corners with three equivalent V(6)OF5 octahedra. The corner-sharing octahedral tilt angles range from 29-43°. In the sixth V site, V(6) is bonded to one O(2), one F(11), one F(15), one F(21), one F(7), and one F(9) atom to form VOF5 octahedra that share corners with three equivalent V(5)F6 octahedra and corners with three equivalent V(7)OF5 octahedra. The corner-sharing octahedral tilt angles range from 29-42°. In the seventh V site, V(7) is bonded to one O(2), one F(14), one F(2), one F(21), one F(5), and one F(9) atom to form VOF5 octahedra that share corners with three equivalent V(3)F6 octahedra and corners with three equivalent V(6)OF5 octahedra. The corner-sharing octahedral tilt angles range from 34-41°. In the eighth V site, V(8) is bonded to one O(1), one F(13), one F(17), one F(19), one F(20), and one F(22) atom to form VOF5 octahedra that share corners with three equivalent V(4)F6 octahedra and corners with three equivalent V(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 33-41°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Li(2), one V(2), and one V(8) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Li(1), one V(6), and one V(7) atom. There are twenty-two inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to one V(1) and one V(4) atom. In the second F site, F(2) is bonded in a distorted bent 150 degrees geometry to one V(3) and one V(7) atom. In the third F site, F(3) is bonded in a bent 150 degrees geometry to one V(1) and one V(4) atom. In the fourth F site, F(4) is bonded in a bent 150 degrees geometry to one V(1) and one V(5) atom. In the fifth F site, F(5) is bonded in a distorted trigonal planar geometry to one Li(2), one V(3), and one V(7) atom. In the sixth F site, F(6) is bonded in a bent 150 degrees geometry to one V(1) and one V(4) atom. In the seventh F site, F(7) is bonded in a bent 150 degrees geometry to one V(5) and one V(6) atom. In the eighth F site, F(8) is bonded in a distorted bent 150 degrees geometry to one V(2) and one V(3) atom. In the ninth F site, F(9) is bonded in a bent 150 degrees geometry to one V(6) and one V(7) atom. In the tenth F site, F(10) is bonded in a bent 150 degrees geometry to one V(1) and one V(5) atom. In the eleventh F site, F(11) is bonded in a distorted trigonal planar geometry to one Li(1), one V(5), and one V(6) atom. In the twelfth F site, F(12) is bonded in a distorted trigonal planar geometry to one Li(2), one V(2), and one V(3) atom. In the thirteenth F site, F(13) is bonded in a bent 150 degrees geometry to one V(2) and one V(8) atom. In the fourteenth F site, F(14) is bonded in a bent 150 degrees geometry to one V(3) and one V(7) atom. In the fifteenth F site, F(15) is bonded in a bent 150 degrees geometry to one V(5) and one V(6) atom. In the sixteenth F site, F(16) is bonded in a distorted T-shaped geometry to one Li(2), one V(2), and one V(3) atom. In the seventeenth F site, F(17) is bonded in a bent 150 degrees geometry to one V(4) and one V(8) atom. In the eighteenth F site, F(18) is bonded in a trigonal planar geometry to one Li(1), one V(1), and one V(5) atom. In the nineteenth F site, F(19) is bonded in a bent 150 degrees geometry to one V(2) and one V(8) atom. In the twentieth F site, F(20) is bonded in a bent 150 degrees geometry to one V(4) and one V(8) atom. In the twenty-first F site, F(21) is bonded in a bent 150 degrees geometry to one V(6) and one V(7) atom. In the twenty-second F site, F(22) is bonded in a bent 150 degrees geometry to one V(4) and one V(8) atom. is represented by the CIF card [CIF]
data_LiV4OF11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.205
_cell_length_b   5.508
_cell_length_c   17.268
_cell_angle_alpha   83.393
_cell_angle_beta   81.439
_cell_angle_gamma   61.935
_symmetry_Int_Tables_number   1
_cell_volume   431.351
_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  0.454  0.411  0.686  1.0
  Li  Li1  1  0.590  0.498  0.314  1.0
  V  V2  1  0.378  0.372  0.879  1.0
  V  V3  1  0.225  0.260  0.244  1.0
  V  V4  1  0.870  0.871  0.375  1.0
  V  V5  1  0.009  0.997  0.003  1.0
  V  V6  1  0.750  0.753  0.751  1.0
  V  V7  1  0.142  0.137  0.619  1.0
  V  V8  1  0.485  0.491  0.505  1.0
  V  V9  1  0.640  0.615  0.130  1.0
  O  O10  1  0.842  0.471  0.219  1.0
  O  O11  1  0.341  0.345  0.594  1.0
  F  F12  1  0.167  0.158  0.908  1.0
  F  F13  1  0.561  0.197  0.433  1.0
  F  F14  1  0.083  0.692  0.934  1.0
  F  F15  1  0.676  0.070  0.809  1.0
  F  F16  1  0.651  0.647  0.403  1.0
  F  F17  1  0.612  0.208  0.966  1.0
  F  F18  1  0.350  0.971  0.717  1.0
  F  F19  1  0.072  0.097  0.343  1.0
  F  F20  1  0.902  0.272  0.533  1.0
  F  F21  1  0.601  0.584  0.841  1.0
  F  F22  1  0.801  0.448  0.688  1.0
  F  F23  1  0.193  0.562  0.313  1.0
  F  F24  1  0.417  0.396  0.156  1.0
  F  F25  1  0.088  0.718  0.466  1.0
  F  F26  1  0.908  0.920  0.663  1.0
  F  F27  1  0.637  0.042  0.287  1.0
  F  F28  1  0.400  0.786  0.035  1.0
  F  F29  1  0.168  0.523  0.778  1.0
  F  F30  1  0.318  0.924  0.190  1.0
  F  F31  1  0.932  0.319  0.058  1.0
  F  F32  1  0.444  0.801  0.563  1.0
  F  F33  1  0.845  0.846  0.092  1.0
[/CIF]
.
The compound described by LiV4OF11 crystallizes in the triclinic P1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a trigonal planar geometry to one O(2), one F(11), and one F(18) atom. In the second Li site, Li(2) is bonded in a distorted trigonal planar geometry to one O(1), one F(12), one F(16), and one F(5) atom. There are eight inequivalent V sites. In the first V site, V(1) is bonded to one F(1), one F(10), one F(18), one F(3), one F(4), and one F(6) atom to form corner-sharing VF6 octahedra. The corner-sharing octahedral tilt angles range from 31-43°. In the second V site, V(2) is bonded to one O(1), one F(12), one F(13), one F(16), one F(19), and one F(8) atom to form VOF5 octahedra that share corners with three equivalent V(3)F6 octahedra and corners with three equivalent V(8)OF5 octahedra. The corner-sharing octahedral tilt angles range from 30-44°. In the third V site, V(3) is bonded to one F(12), one F(14), one F(16), one F(2), one F(5), and one F(8) atom to form corner-sharing VF6 octahedra. The corner-sharing octahedral tilt angles range from 30-44°. In the fourth V site, V(4) is bonded to one F(1), one F(17), one F(20), one F(22), one F(3), and one F(6) atom to form VF6 octahedra that share corners with three equivalent V(1)F6 octahedra and corners with three equivalent V(8)OF5 octahedra. The corner-sharing octahedral tilt angles range from 31-38°. In the fifth V site, V(5) is bonded to one F(10), one F(11), one F(15), one F(18), one F(4), and one F(7) atom to form VF6 octahedra that share corners with three equivalent V(1)F6 octahedra and corners with three equivalent V(6)OF5 octahedra. The corner-sharing octahedral tilt angles range from 29-43°. In the sixth V site, V(6) is bonded to one O(2), one F(11), one F(15), one F(21), one F(7), and one F(9) atom to form VOF5 octahedra that share corners with three equivalent V(5)F6 octahedra and corners with three equivalent V(7)OF5 octahedra. The corner-sharing octahedral tilt angles range from 29-42°. In the seventh V site, V(7) is bonded to one O(2), one F(14), one F(2), one F(21), one F(5), and one F(9) atom to form VOF5 octahedra that share corners with three equivalent V(3)F6 octahedra and corners with three equivalent V(6)OF5 octahedra. The corner-sharing octahedral tilt angles range from 34-41°. In the eighth V site, V(8) is bonded to one O(1), one F(13), one F(17), one F(19), one F(20), and one F(22) atom to form VOF5 octahedra that share corners with three equivalent V(4)F6 octahedra and corners with three equivalent V(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 33-41°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Li(2), one V(2), and one V(8) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Li(1), one V(6), and one V(7) atom. There are twenty-two inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to one V(1) and one V(4) atom. In the second F site, F(2) is bonded in a distorted bent 150 degrees geometry to one V(3) and one V(7) atom. In the third F site, F(3) is bonded in a bent 150 degrees geometry to one V(1) and one V(4) atom. In the fourth F site, F(4) is bonded in a bent 150 degrees geometry to one V(1) and one V(5) atom. In the fifth F site, F(5) is bonded in a distorted trigonal planar geometry to one Li(2), one V(3), and one V(7) atom. In the sixth F site, F(6) is bonded in a bent 150 degrees geometry to one V(1) and one V(4) atom. In the seventh F site, F(7) is bonded in a bent 150 degrees geometry to one V(5) and one V(6) atom. In the eighth F site, F(8) is bonded in a distorted bent 150 degrees geometry to one V(2) and one V(3) atom. In the ninth F site, F(9) is bonded in a bent 150 degrees geometry to one V(6) and one V(7) atom. In the tenth F site, F(10) is bonded in a bent 150 degrees geometry to one V(1) and one V(5) atom. In the eleventh F site, F(11) is bonded in a distorted trigonal planar geometry to one Li(1), one V(5), and one V(6) atom. In the twelfth F site, F(12) is bonded in a distorted trigonal planar geometry to one Li(2), one V(2), and one V(3) atom. In the thirteenth F site, F(13) is bonded in a bent 150 degrees geometry to one V(2) and one V(8) atom. In the fourteenth F site, F(14) is bonded in a bent 150 degrees geometry to one V(3) and one V(7) atom. In the fifteenth F site, F(15) is bonded in a bent 150 degrees geometry to one V(5) and one V(6) atom. In the sixteenth F site, F(16) is bonded in a distorted T-shaped geometry to one Li(2), one V(2), and one V(3) atom. In the seventeenth F site, F(17) is bonded in a bent 150 degrees geometry to one V(4) and one V(8) atom. In the eighteenth F site, F(18) is bonded in a trigonal planar geometry to one Li(1), one V(1), and one V(5) atom. In the nineteenth F site, F(19) is bonded in a bent 150 degrees geometry to one V(2) and one V(8) atom. In the twentieth F site, F(20) is bonded in a bent 150 degrees geometry to one V(4) and one V(8) atom. In the twenty-first F site, F(21) is bonded in a bent 150 degrees geometry to one V(6) and one V(7) atom. In the twenty-second F site, F(22) is bonded in a bent 150 degrees geometry to one V(4) and one V(8) atom. is represented by the CIF card [CIF]
data_LiV4OF11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.205
_cell_length_b   5.508
_cell_length_c   17.268
_cell_angle_alpha   83.393
_cell_angle_beta   81.439
_cell_angle_gamma   61.935
_symmetry_Int_Tables_number   1
_cell_volume   431.351
_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  0.454  0.411  0.686  1.0
  Li  Li1  1  0.590  0.498  0.314  1.0
  V  V2  1  0.378  0.372  0.879  1.0
  V  V3  1  0.225  0.260  0.244  1.0
  V  V4  1  0.870  0.871  0.375  1.0
  V  V5  1  0.009  0.997  0.003  1.0
  V  V6  1  0.750  0.753  0.751  1.0
  V  V7  1  0.142  0.137  0.619  1.0
  V  V8  1  0.485  0.491  0.505  1.0
  V  V9  1  0.640  0.615  0.130  1.0
  O  O10  1  0.842  0.471  0.219  1.0
  O  O11  1  0.341  0.345  0.594  1.0
  F  F12  1  0.167  0.158  0.908  1.0
  F  F13  1  0.561  0.197  0.433  1.0
  F  F14  1  0.083  0.692  0.934  1.0
  F  F15  1  0.676  0.070  0.809  1.0
  F  F16  1  0.651  0.647  0.403  1.0
  F  F17  1  0.612  0.208  0.966  1.0
  F  F18  1  0.350  0.971  0.717  1.0
  F  F19  1  0.072  0.097  0.343  1.0
  F  F20  1  0.902  0.272  0.533  1.0
  F  F21  1  0.601  0.584  0.841  1.0
  F  F22  1  0.801  0.448  0.688  1.0
  F  F23  1  0.193  0.562  0.313  1.0
  F  F24  1  0.417  0.396  0.156  1.0
  F  F25  1  0.088  0.718  0.466  1.0
  F  F26  1  0.908  0.920  0.663  1.0
  F  F27  1  0.637  0.042  0.287  1.0
  F  F28  1  0.400  0.786  0.035  1.0
  F  F29  1  0.168  0.523  0.778  1.0
  F  F30  1  0.318  0.924  0.190  1.0
  F  F31  1  0.932  0.319  0.058  1.0
  F  F32  1  0.444  0.801  0.563  1.0
  F  F33  1  0.845  0.846  0.092  1.0
[/CIF]
.