The compound described by Li3V4O7F5 crystallizes in the triclinic P1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(3), one F(2), one F(4), and one F(5) atom. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one O(1), one O(5), one F(1), one F(2), and one F(5) atom. In the third Li site, Li(3) is bonded in a 6-coordinate geometry to one O(2), one O(3), one O(5), one O(7), one F(1), and one F(3) atom. There are four inequivalent V sites. In the first V site, V(1) is bonded in a 3-coordinate geometry to one O(2), one O(3), one O(4), one O(7), one F(1), and one F(3) atom. In the second V site, V(2) is bonded in a 2-coordinate geometry to one O(1), one O(3), one O(4), one O(7), one F(4), and one F(5) atom. In the third V site, V(3) is bonded in a 5-coordinate geometry to one O(1), one O(5), one O(6), one F(2), and one F(4) atom. In the fourth V site, V(4) is bonded in a 2-coordinate geometry to one O(2), one O(5), one O(6), one F(1), one F(2), and one F(3) atom. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(2), one V(2), and one V(3) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Li(3), one V(1), and one V(4) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(1), one Li(3), one V(1), and one V(2) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one V(1) and one V(2) atom. In the fifth O site, O(5) is bonded in a distorted trigonal pyramidal geometry to one Li(2), one Li(3), one V(3), and one V(4) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one V(3) and one V(4) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Li(3), one V(1), and one V(2) atom. There are five inequivalent F sites. In the first F site, F(1) is bonded in a 4-coordinate geometry to one Li(2), one Li(3), one V(1), and one V(4) atom. In the second F site, F(2) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one V(3), and one V(4) atom. In the third F site, F(3) is bonded in a 3-coordinate geometry to one Li(3), one V(1), and one V(4) atom. In the fourth F site, F(4) is bonded in a 3-coordinate geometry to one Li(1), one V(2), and one V(3) atom. In the fifth F site, F(5) is bonded in a 3-coordinate geometry to one Li(1), one Li(2), and one V(2) atom. is represented by the CIF card [CIF]
data_Li3V4O7F5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.062
_cell_length_b   5.383
_cell_length_c   8.937
_cell_angle_alpha   106.744
_cell_angle_beta   89.067
_cell_angle_gamma   117.401
_symmetry_Int_Tables_number   1
_cell_volume   205.075
_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  0.796  0.011  0.601  1.0
  Li  Li1  1  0.556  0.281  0.855  1.0
  Li  Li2  1  0.437  0.729  0.138  1.0
  V  V3  1  0.801  0.249  0.261  1.0
  V  V4  1  0.528  0.503  0.481  1.0
  V  V5  1  0.199  0.711  0.761  1.0
  V  V6  1  0.015  0.024  0.998  1.0
  O  O7  1  0.817  0.580  0.681  1.0
  O  O8  1  0.798  0.141  0.070  1.0
  O  O9  1  0.724  0.874  0.377  1.0
  O  O10  1  0.683  0.307  0.438  1.0
  O  O11  1  0.247  0.386  0.879  1.0
  O  O12  1  0.181  0.834  0.933  1.0
  O  O13  1  0.188  0.441  0.308  1.0
  F  F14  1  0.743  0.606  0.123  1.0
  F  F15  1  0.678  0.959  0.808  1.0
  F  F16  1  0.324  0.063  0.181  1.0
  F  F17  1  0.343  0.692  0.580  1.0
  F  F18  1  0.250  0.139  0.631  1.0
[/CIF]
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The compound described by Li3V4O7F5 crystallizes in the triclinic P1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(3), one F(2), one F(4), and one F(5) atom. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one O(1), one O(5), one F(1), one F(2), and one F(5) atom. In the third Li site, Li(3) is bonded in a 6-coordinate geometry to one O(2), one O(3), one O(5), one O(7), one F(1), and one F(3) atom. There are four inequivalent V sites. In the first V site, V(1) is bonded in a 3-coordinate geometry to one O(2), one O(3), one O(4), one O(7), one F(1), and one F(3) atom. In the second V site, V(2) is bonded in a 2-coordinate geometry to one O(1), one O(3), one O(4), one O(7), one F(4), and one F(5) atom. In the third V site, V(3) is bonded in a 5-coordinate geometry to one O(1), one O(5), one O(6), one F(2), and one F(4) atom. In the fourth V site, V(4) is bonded in a 2-coordinate geometry to one O(2), one O(5), one O(6), one F(1), one F(2), and one F(3) atom. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(2), one V(2), and one V(3) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Li(3), one V(1), and one V(4) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(1), one Li(3), one V(1), and one V(2) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one V(1) and one V(2) atom. In the fifth O site, O(5) is bonded in a distorted trigonal pyramidal geometry to one Li(2), one Li(3), one V(3), and one V(4) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one V(3) and one V(4) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Li(3), one V(1), and one V(2) atom. There are five inequivalent F sites. In the first F site, F(1) is bonded in a 4-coordinate geometry to one Li(2), one Li(3), one V(1), and one V(4) atom. In the second F site, F(2) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one V(3), and one V(4) atom. In the third F site, F(3) is bonded in a 3-coordinate geometry to one Li(3), one V(1), and one V(4) atom. In the fourth F site, F(4) is bonded in a 3-coordinate geometry to one Li(1), one V(2), and one V(3) atom. In the fifth F site, F(5) is bonded in a 3-coordinate geometry to one Li(1), one Li(2), and one V(2) atom. is represented by the CIF card [CIF]
data_Li3V4O7F5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.062
_cell_length_b   5.383
_cell_length_c   8.937
_cell_angle_alpha   106.744
_cell_angle_beta   89.067
_cell_angle_gamma   117.401
_symmetry_Int_Tables_number   1
_cell_volume   205.075
_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  0.796  0.011  0.601  1.0
  Li  Li1  1  0.556  0.281  0.855  1.0
  Li  Li2  1  0.437  0.729  0.138  1.0
  V  V3  1  0.801  0.249  0.261  1.0
  V  V4  1  0.528  0.503  0.481  1.0
  V  V5  1  0.199  0.711  0.761  1.0
  V  V6  1  0.015  0.024  0.998  1.0
  O  O7  1  0.817  0.580  0.681  1.0
  O  O8  1  0.798  0.141  0.070  1.0
  O  O9  1  0.724  0.874  0.377  1.0
  O  O10  1  0.683  0.307  0.438  1.0
  O  O11  1  0.247  0.386  0.879  1.0
  O  O12  1  0.181  0.834  0.933  1.0
  O  O13  1  0.188  0.441  0.308  1.0
  F  F14  1  0.743  0.606  0.123  1.0
  F  F15  1  0.678  0.959  0.808  1.0
  F  F16  1  0.324  0.063  0.181  1.0
  F  F17  1  0.343  0.692  0.580  1.0
  F  F18  1  0.250  0.139  0.631  1.0
[/CIF]
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