The material described by Li4V3OF11 crystallizes in the triclinic P1 space group. There are eight inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(15), one F(19), one F(3), and one F(8) atom to form LiF4 tetrahedra that share  a cornercorner with one V(3)F6 octahedra,  a cornercorner with one V(4)F6 octahedra,  a cornercorner with one V(2)OF5 octahedra, corners with two equivalent Li(5)F4 tetrahedra, and  an edgeedge with one V(6)F6 octahedra. The corner-sharing octahedral tilt angles range from 47-66°. In the second Li site, Li(2) is bonded in a distorted trigonal non-coplanar geometry to one O(1), one O(2), and one F(6) atom. In the third Li site, Li(3) is bonded in a 5-coordinate geometry to one O(1), one F(14), one F(2), one F(21), and one F(6) atom. In the fourth Li site, Li(4) is bonded to one F(16), one F(17), one F(4), and one F(9) atom to form distorted LiF4 tetrahedra that share  a cornercorner with one V(3)F6 octahedra,  a cornercorner with one V(1)OF5 octahedra,  a cornercorner with one V(5)OF5 octahedra, and  an edgeedge with one V(6)F6 octahedra. The corner-sharing octahedral tilt angles range from 57-67°. In the fifth Li site, Li(5) is bonded to one F(10), one F(15), one F(19), and one F(5) atom to form LiF4 tetrahedra that share  a cornercorner with one V(3)F6 octahedra,  a cornercorner with one V(4)F6 octahedra,  a cornercorner with one V(6)F6 octahedra, corners with two equivalent Li(1)F4 tetrahedra, and  an edgeedge with one V(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 53-65°. In the sixth Li site, Li(6) is bonded in a 6-coordinate geometry to one O(2), one F(12), one F(14), one F(18), one F(20), and one F(6) atom. In the seventh Li site, Li(7) is bonded to one O(1), one F(11), one F(14), and one F(18) atom to form distorted LiOF3 tetrahedra that share  a cornercorner with one V(5)OF5 octahedra, corners with two equivalent V(4)F6 octahedra, and corners with two equivalent V(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 51-79°. In the eighth Li site, Li(8) is bonded in a 5-coordinate geometry to one F(16), one F(17), one F(22), one F(4), and one F(7) atom. There are six inequivalent V sites. In the first V site, V(1) is bonded to one O(2), one F(12), one F(20), one F(22), one F(4), and one F(6) atom to form VOF5 octahedra that share corners with four equivalent V(5)OF5 octahedra and  a cornercorner with one Li(4)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 33-43°. In the second V site, V(2) is bonded to one O(1), one F(10), one F(11), one F(19), one F(2), and one F(21) atom to form VOF5 octahedra that share corners with four equivalent V(4)F6 octahedra,  a cornercorner with one Li(1)F4 tetrahedra, corners with two equivalent Li(7)OF3 tetrahedra, and  an edgeedge with one Li(5)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 37-45°. In the third V site, V(3) is bonded to one F(1), one F(13), one F(3), one F(5), one F(7), and one F(9) atom to form VF6 octahedra that share corners with four equivalent V(6)F6 octahedra,  a cornercorner with one Li(1)F4 tetrahedra,  a cornercorner with one Li(4)F4 tetrahedra, and  a cornercorner with one Li(5)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 30-37°. In the fourth V site, V(4) is bonded to one F(10), one F(11), one F(14), one F(2), one F(21), and one F(8) atom to form VF6 octahedra that share corners with four equivalent V(2)OF5 octahedra,  a cornercorner with one Li(1)F4 tetrahedra,  a cornercorner with one Li(5)F4 tetrahedra, and corners with two equivalent Li(7)OF3 tetrahedra. The corner-sharing octahedral tilt angles range from 37-45°. In the fifth V site, V(5) is bonded to one O(2), one F(12), one F(16), one F(18), one F(20), and one F(22) atom to form VOF5 octahedra that share corners with four equivalent V(1)OF5 octahedra,  a cornercorner with one Li(4)F4 tetrahedra, and  a cornercorner with one Li(7)OF3 tetrahedra. The corner-sharing octahedral tilt angles range from 33-43°. In the sixth V site, V(6) is bonded to one F(1), one F(13), one F(15), one F(17), one F(3), and one F(9) atom to form VF6 octahedra that share corners with four equivalent V(3)F6 octahedra,  a cornercorner with one Li(5)F4 tetrahedra,  an edgeedge with one Li(1)F4 tetrahedra, and  an edgeedge with one Li(4)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 30-37°. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), one Li(3), one Li(7), and one V(2) atom to form OLi3V tetrahedra that share  a cornercorner with one O(2)Li2V2 tetrahedra, corners with two equivalent F(14)Li3V tetrahedra, and corners with two equivalent F(6)Li3V trigonal pyramids. In the second O site, O(2) is bonded to one Li(2), one Li(6), one V(1), and one V(5) atom to form distorted OLi2V2 tetrahedra that share  a cornercorner with one O(1)Li3V tetrahedra,  a cornercorner with one F(14)Li3V tetrahedra,  a cornercorner with one F(6)Li3V trigonal pyramid, and  an edgeedge with one F(6)Li3V trigonal pyramid. 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(3) and one V(6) atom. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one Li(3), one V(2), and one V(4) atom. In the third F site, F(3) is bonded in a distorted T-shaped geometry to one Li(1), one V(3), and one V(6) atom. In the fourth F site, F(4) is bonded in a 3-coordinate geometry to one Li(4), one Li(8), and one V(1) atom. In the fifth F site, F(5) is bonded in a bent 120 degrees geometry to one Li(5) and one V(3) atom. In the sixth F site, F(6) is bonded to one Li(2), one Li(3), one Li(6), and one V(1) atom to form distorted FLi3V trigonal pyramids that share  a cornercorner with one O(2)Li2V2 tetrahedra, corners with two equivalent O(1)Li3V tetrahedra,  an edgeedge with one O(2)Li2V2 tetrahedra, and  an edgeedge with one F(14)Li3V tetrahedra. In the seventh F site, F(7) is bonded in a bent 120 degrees geometry to one Li(8) and one V(3) atom. In the eighth F site, F(8) is bonded in a bent 120 degrees geometry to one Li(1) and one V(4) atom. In the ninth F site, F(9) is bonded in a distorted trigonal non-coplanar geometry to one Li(4), one V(3), and one V(6) atom. In the tenth F site, F(10) is bonded in a 3-coordinate geometry to one Li(5), one V(2), and one V(4) atom. In the eleventh F site, F(11) is bonded in a trigonal planar geometry to one Li(7), one V(2), and one V(4) atom. In the twelfth F site, F(12) is bonded in a T-shaped geometry to one Li(6), one V(1), and one V(5) atom. In the thirteenth F site, F(13) is bonded in a bent 150 degrees geometry to one V(3) and one V(6) atom. In the fourteenth F site, F(14) is bonded to one Li(3), one Li(6), one Li(7), and one V(4) atom to form distorted FLi3V tetrahedra that share  a cornercorner with one O(2)Li2V2 tetrahedra, corners with two equivalent O(1)Li3V tetrahedra, and  an edgeedge with one F(6)Li3V trigonal pyramid. In the fifteenth F site, F(15) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(5), and one V(6) atom. In the sixteenth F site, F(16) is bonded in a distorted trigonal planar geometry to one Li(4), one Li(8), and one V(5) atom. In the seventeenth F site, F(17) is bonded in a distorted trigonal planar geometry to one Li(4), one Li(8), and one V(6) atom. In the eighteenth F site, F(18) is bonded in a 3-coordinate geometry to one Li(6), one Li(7), and one V(5) atom. In the nineteenth F site, F(19) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(5), and one V(2) atom. In the twentieth F site, F(20) is bonded in a 3-coordinate geometry to one Li(6), one V(1), and one V(5) atom. In the twenty-first F site, F(21) is bonded in a distorted trigonal planar geometry to one Li(3), one V(2), and one V(4) atom. In the twenty-second F site, F(22) is bonded in a 3-coordinate geometry to one Li(8), one V(1), and one V(5) atom. is represented by the CIF file [CIF]
data_Li4V3OF11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.303
_cell_length_b   5.511
_cell_length_c   16.175
_cell_angle_alpha   99.282
_cell_angle_beta   89.882
_cell_angle_gamma   90.731
_symmetry_Int_Tables_number   1
_cell_volume   466.449
_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  0.315  0.134  0.824  1.0
  Li  Li1  1  0.012  0.093  0.225  1.0
  Li  Li2  1  0.540  0.078  0.110  1.0
  Li  Li3  1  0.684  0.521  0.508  1.0
  Li  Li4  1  0.835  0.712  0.840  1.0
  Li  Li5  1  0.482  0.551  0.233  1.0
  Li  Li6  1  0.958  0.641  0.116  1.0
  Li  Li7  1  0.203  0.976  0.487  1.0
  V  V8  1  0.520  0.171  0.334  1.0
  V  V9  1  0.992  0.015  0.008  1.0
  V  V10  1  0.000  0.333  0.666  1.0
  V  V11  1  0.495  0.507  0.998  1.0
  V  V12  1  0.989  0.641  0.333  1.0
  V  V13  1  0.500  0.833  0.666  1.0
  O  O14  1  0.887  0.989  0.114  1.0
  O  O15  1  0.805  0.346  0.303  1.0
  F  F16  1  0.802  0.020  0.647  1.0
  F  F17  1  0.661  0.185  0.984  1.0
  F  F18  1  0.297  0.144  0.701  1.0
  F  F19  1  0.581  0.202  0.453  1.0
  F  F20  1  0.908  0.398  0.782  1.0
  F  F21  1  0.375  0.153  0.216  1.0
  F  F22  1  0.092  0.271  0.551  1.0
  F  F23  1  0.405  0.449  0.884  1.0
  F  F24  1  0.703  0.521  0.632  1.0
  F  F25  1  0.812  0.681  0.965  1.0
  F  F26  1  0.172  0.345  0.035  1.0
  F  F27  1  0.323  0.488  0.355  1.0
  F  F28  1  0.198  0.646  0.687  1.0
  F  F29  1  0.613  0.517  0.116  1.0
  F  F30  1  0.578  0.877  0.785  1.0
  F  F31  1  0.919  0.714  0.452  1.0
  F  F32  1  0.424  0.788  0.548  1.0
  F  F33  1  0.131  0.645  0.218  1.0
  F  F34  1  0.084  0.968  0.886  1.0
  F  F35  1  0.691  0.836  0.294  1.0
  F  F36  1  0.328  0.827  0.032  1.0
  F  F37  1  0.196  0.975  0.358  1.0
[/CIF]
.
The material described by Li4V3OF11 crystallizes in the triclinic P1 space group. There are eight inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(15), one F(19), one F(3), and one F(8) atom to form LiF4 tetrahedra that share  a cornercorner with one V(3)F6 octahedra,  a cornercorner with one V(4)F6 octahedra,  a cornercorner with one V(2)OF5 octahedra, corners with two equivalent Li(5)F4 tetrahedra, and  an edgeedge with one V(6)F6 octahedra. The corner-sharing octahedral tilt angles range from 47-66°. In the second Li site, Li(2) is bonded in a distorted trigonal non-coplanar geometry to one O(1), one O(2), and one F(6) atom. In the third Li site, Li(3) is bonded in a 5-coordinate geometry to one O(1), one F(14), one F(2), one F(21), and one F(6) atom. In the fourth Li site, Li(4) is bonded to one F(16), one F(17), one F(4), and one F(9) atom to form distorted LiF4 tetrahedra that share  a cornercorner with one V(3)F6 octahedra,  a cornercorner with one V(1)OF5 octahedra,  a cornercorner with one V(5)OF5 octahedra, and  an edgeedge with one V(6)F6 octahedra. The corner-sharing octahedral tilt angles range from 57-67°. In the fifth Li site, Li(5) is bonded to one F(10), one F(15), one F(19), and one F(5) atom to form LiF4 tetrahedra that share  a cornercorner with one V(3)F6 octahedra,  a cornercorner with one V(4)F6 octahedra,  a cornercorner with one V(6)F6 octahedra, corners with two equivalent Li(1)F4 tetrahedra, and  an edgeedge with one V(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 53-65°. In the sixth Li site, Li(6) is bonded in a 6-coordinate geometry to one O(2), one F(12), one F(14), one F(18), one F(20), and one F(6) atom. In the seventh Li site, Li(7) is bonded to one O(1), one F(11), one F(14), and one F(18) atom to form distorted LiOF3 tetrahedra that share  a cornercorner with one V(5)OF5 octahedra, corners with two equivalent V(4)F6 octahedra, and corners with two equivalent V(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 51-79°. In the eighth Li site, Li(8) is bonded in a 5-coordinate geometry to one F(16), one F(17), one F(22), one F(4), and one F(7) atom. There are six inequivalent V sites. In the first V site, V(1) is bonded to one O(2), one F(12), one F(20), one F(22), one F(4), and one F(6) atom to form VOF5 octahedra that share corners with four equivalent V(5)OF5 octahedra and  a cornercorner with one Li(4)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 33-43°. In the second V site, V(2) is bonded to one O(1), one F(10), one F(11), one F(19), one F(2), and one F(21) atom to form VOF5 octahedra that share corners with four equivalent V(4)F6 octahedra,  a cornercorner with one Li(1)F4 tetrahedra, corners with two equivalent Li(7)OF3 tetrahedra, and  an edgeedge with one Li(5)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 37-45°. In the third V site, V(3) is bonded to one F(1), one F(13), one F(3), one F(5), one F(7), and one F(9) atom to form VF6 octahedra that share corners with four equivalent V(6)F6 octahedra,  a cornercorner with one Li(1)F4 tetrahedra,  a cornercorner with one Li(4)F4 tetrahedra, and  a cornercorner with one Li(5)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 30-37°. In the fourth V site, V(4) is bonded to one F(10), one F(11), one F(14), one F(2), one F(21), and one F(8) atom to form VF6 octahedra that share corners with four equivalent V(2)OF5 octahedra,  a cornercorner with one Li(1)F4 tetrahedra,  a cornercorner with one Li(5)F4 tetrahedra, and corners with two equivalent Li(7)OF3 tetrahedra. The corner-sharing octahedral tilt angles range from 37-45°. In the fifth V site, V(5) is bonded to one O(2), one F(12), one F(16), one F(18), one F(20), and one F(22) atom to form VOF5 octahedra that share corners with four equivalent V(1)OF5 octahedra,  a cornercorner with one Li(4)F4 tetrahedra, and  a cornercorner with one Li(7)OF3 tetrahedra. The corner-sharing octahedral tilt angles range from 33-43°. In the sixth V site, V(6) is bonded to one F(1), one F(13), one F(15), one F(17), one F(3), and one F(9) atom to form VF6 octahedra that share corners with four equivalent V(3)F6 octahedra,  a cornercorner with one Li(5)F4 tetrahedra,  an edgeedge with one Li(1)F4 tetrahedra, and  an edgeedge with one Li(4)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 30-37°. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), one Li(3), one Li(7), and one V(2) atom to form OLi3V tetrahedra that share  a cornercorner with one O(2)Li2V2 tetrahedra, corners with two equivalent F(14)Li3V tetrahedra, and corners with two equivalent F(6)Li3V trigonal pyramids. In the second O site, O(2) is bonded to one Li(2), one Li(6), one V(1), and one V(5) atom to form distorted OLi2V2 tetrahedra that share  a cornercorner with one O(1)Li3V tetrahedra,  a cornercorner with one F(14)Li3V tetrahedra,  a cornercorner with one F(6)Li3V trigonal pyramid, and  an edgeedge with one F(6)Li3V trigonal pyramid. 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(3) and one V(6) atom. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one Li(3), one V(2), and one V(4) atom. In the third F site, F(3) is bonded in a distorted T-shaped geometry to one Li(1), one V(3), and one V(6) atom. In the fourth F site, F(4) is bonded in a 3-coordinate geometry to one Li(4), one Li(8), and one V(1) atom. In the fifth F site, F(5) is bonded in a bent 120 degrees geometry to one Li(5) and one V(3) atom. In the sixth F site, F(6) is bonded to one Li(2), one Li(3), one Li(6), and one V(1) atom to form distorted FLi3V trigonal pyramids that share  a cornercorner with one O(2)Li2V2 tetrahedra, corners with two equivalent O(1)Li3V tetrahedra,  an edgeedge with one O(2)Li2V2 tetrahedra, and  an edgeedge with one F(14)Li3V tetrahedra. In the seventh F site, F(7) is bonded in a bent 120 degrees geometry to one Li(8) and one V(3) atom. In the eighth F site, F(8) is bonded in a bent 120 degrees geometry to one Li(1) and one V(4) atom. In the ninth F site, F(9) is bonded in a distorted trigonal non-coplanar geometry to one Li(4), one V(3), and one V(6) atom. In the tenth F site, F(10) is bonded in a 3-coordinate geometry to one Li(5), one V(2), and one V(4) atom. In the eleventh F site, F(11) is bonded in a trigonal planar geometry to one Li(7), one V(2), and one V(4) atom. In the twelfth F site, F(12) is bonded in a T-shaped geometry to one Li(6), one V(1), and one V(5) atom. In the thirteenth F site, F(13) is bonded in a bent 150 degrees geometry to one V(3) and one V(6) atom. In the fourteenth F site, F(14) is bonded to one Li(3), one Li(6), one Li(7), and one V(4) atom to form distorted FLi3V tetrahedra that share  a cornercorner with one O(2)Li2V2 tetrahedra, corners with two equivalent O(1)Li3V tetrahedra, and  an edgeedge with one F(6)Li3V trigonal pyramid. In the fifteenth F site, F(15) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(5), and one V(6) atom. In the sixteenth F site, F(16) is bonded in a distorted trigonal planar geometry to one Li(4), one Li(8), and one V(5) atom. In the seventeenth F site, F(17) is bonded in a distorted trigonal planar geometry to one Li(4), one Li(8), and one V(6) atom. In the eighteenth F site, F(18) is bonded in a 3-coordinate geometry to one Li(6), one Li(7), and one V(5) atom. In the nineteenth F site, F(19) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(5), and one V(2) atom. In the twentieth F site, F(20) is bonded in a 3-coordinate geometry to one Li(6), one V(1), and one V(5) atom. In the twenty-first F site, F(21) is bonded in a distorted trigonal planar geometry to one Li(3), one V(2), and one V(4) atom. In the twenty-second F site, F(22) is bonded in a 3-coordinate geometry to one Li(8), one V(1), and one V(5) atom. is represented by the CIF file [CIF]
data_Li4V3OF11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.303
_cell_length_b   5.511
_cell_length_c   16.175
_cell_angle_alpha   99.282
_cell_angle_beta   89.882
_cell_angle_gamma   90.731
_symmetry_Int_Tables_number   1
_cell_volume   466.449
_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  0.315  0.134  0.824  1.0
  Li  Li1  1  0.012  0.093  0.225  1.0
  Li  Li2  1  0.540  0.078  0.110  1.0
  Li  Li3  1  0.684  0.521  0.508  1.0
  Li  Li4  1  0.835  0.712  0.840  1.0
  Li  Li5  1  0.482  0.551  0.233  1.0
  Li  Li6  1  0.958  0.641  0.116  1.0
  Li  Li7  1  0.203  0.976  0.487  1.0
  V  V8  1  0.520  0.171  0.334  1.0
  V  V9  1  0.992  0.015  0.008  1.0
  V  V10  1  0.000  0.333  0.666  1.0
  V  V11  1  0.495  0.507  0.998  1.0
  V  V12  1  0.989  0.641  0.333  1.0
  V  V13  1  0.500  0.833  0.666  1.0
  O  O14  1  0.887  0.989  0.114  1.0
  O  O15  1  0.805  0.346  0.303  1.0
  F  F16  1  0.802  0.020  0.647  1.0
  F  F17  1  0.661  0.185  0.984  1.0
  F  F18  1  0.297  0.144  0.701  1.0
  F  F19  1  0.581  0.202  0.453  1.0
  F  F20  1  0.908  0.398  0.782  1.0
  F  F21  1  0.375  0.153  0.216  1.0
  F  F22  1  0.092  0.271  0.551  1.0
  F  F23  1  0.405  0.449  0.884  1.0
  F  F24  1  0.703  0.521  0.632  1.0
  F  F25  1  0.812  0.681  0.965  1.0
  F  F26  1  0.172  0.345  0.035  1.0
  F  F27  1  0.323  0.488  0.355  1.0
  F  F28  1  0.198  0.646  0.687  1.0
  F  F29  1  0.613  0.517  0.116  1.0
  F  F30  1  0.578  0.877  0.785  1.0
  F  F31  1  0.919  0.714  0.452  1.0
  F  F32  1  0.424  0.788  0.548  1.0
  F  F33  1  0.131  0.645  0.218  1.0
  F  F34  1  0.084  0.968  0.886  1.0
  F  F35  1  0.691  0.836  0.294  1.0
  F  F36  1  0.328  0.827  0.032  1.0
  F  F37  1  0.196  0.975  0.358  1.0
[/CIF]
.