The material 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 6-coordinate geometry to one O(2), one O(3), one O(5), one F(1), one F(3), and one F(4) atom. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to one O(1), one O(4), one O(6), one O(7), 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(1), one O(3), one O(4), one O(5), one O(7), and one F(3) atom. There are four inequivalent V sites. In the first V site, V(1) is bonded to one O(2), one O(6), one O(7), one F(1), one F(2), and one F(5) atom to form corner-sharing VO3F3 octahedra. The corner-sharing octahedral tilt angles range from 31-41°. In the second V site, V(2) is bonded in a 6-coordinate geometry to one O(1), one O(3), one O(4), one O(5), one F(3), and one F(4) atom. In the third V site, V(3) is bonded in a 6-coordinate geometry to one O(2), one O(3), one O(5), one O(6), one F(1), and one F(4) atom. In the fourth V site, V(4) is bonded to one O(1), one O(4), one O(7), one F(2), one F(3), and one F(5) atom to form corner-sharing VO3F3 octahedra. The corner-sharing octahedral tilt angles range from 31-41°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted see-saw-like geometry to one Li(2), one Li(3), one V(2), and one V(4) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(1), one V(1), and one V(3) atom. In the third O site, O(3) is bonded in a distorted see-saw-like geometry to one Li(1), one Li(3), one V(2), and one V(3) atom. In the fourth O site, O(4) is bonded in a distorted trigonal pyramidal geometry to one Li(2), one Li(3), one V(2), and one V(4) atom. In the fifth O site, O(5) is bonded in a distorted see-saw-like geometry to one Li(1), one Li(3), one V(2), and one V(3) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(2), one V(1), and one V(3) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Li(2), one Li(3), one V(1), and one V(4) atom. There are five inequivalent F sites. In the first F site, F(1) is bonded in a T-shaped geometry to one Li(1), one V(1), and one V(3) atom. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one Li(2), one V(1), and one V(4) atom. In the third F site, F(3) is bonded in a 4-coordinate geometry to one Li(1), one Li(3), one V(2), and one V(4) atom. In the fourth F site, F(4) is bonded in a T-shaped geometry to one Li(1), one V(2), and one V(3) atom. In the fifth F site, F(5) is bonded in a distorted trigonal planar geometry to one Li(2), one V(1), and one V(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3V4O7F5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.131
_cell_length_b   5.354
_cell_length_c   9.156
_cell_angle_alpha   86.986
_cell_angle_beta   71.564
_cell_angle_gamma   116.938
_symmetry_Int_Tables_number   1
_cell_volume   206.927
_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  0.310  0.761  0.154  1.0
  Li  Li1  1  0.279  0.217  0.656  1.0
  Li  Li2  1  0.807  0.494  0.898  1.0
  V  V3  1  0.989  0.512  0.504  1.0
  V  V4  1  0.069  0.045  0.001  1.0
  V  V5  1  0.531  0.326  0.264  1.0
  V  V6  1  0.478  0.734  0.760  1.0
  O  O7  1  0.248  0.923  0.818  1.0
  O  O8  1  0.259  0.445  0.313  1.0
  O  O9  1  0.370  0.183  0.067  1.0
  O  O10  1  0.126  0.363  0.869  1.0
  O  O11  1  0.867  0.624  0.125  1.0
  O  O12  1  0.621  0.326  0.430  1.0
  O  O13  1  0.733  0.579  0.682  1.0
  F  F14  1  0.160  0.891  0.359  1.0
  F  F15  1  0.363  0.681  0.571  1.0
  F  F16  1  0.615  0.793  0.944  1.0
  F  F17  1  0.729  0.064  0.174  1.0
  F  F18  1  0.882  0.134  0.629  1.0
[/CIF]
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The material 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 6-coordinate geometry to one O(2), one O(3), one O(5), one F(1), one F(3), and one F(4) atom. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to one O(1), one O(4), one O(6), one O(7), 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(1), one O(3), one O(4), one O(5), one O(7), and one F(3) atom. There are four inequivalent V sites. In the first V site, V(1) is bonded to one O(2), one O(6), one O(7), one F(1), one F(2), and one F(5) atom to form corner-sharing VO3F3 octahedra. The corner-sharing octahedral tilt angles range from 31-41°. In the second V site, V(2) is bonded in a 6-coordinate geometry to one O(1), one O(3), one O(4), one O(5), one F(3), and one F(4) atom. In the third V site, V(3) is bonded in a 6-coordinate geometry to one O(2), one O(3), one O(5), one O(6), one F(1), and one F(4) atom. In the fourth V site, V(4) is bonded to one O(1), one O(4), one O(7), one F(2), one F(3), and one F(5) atom to form corner-sharing VO3F3 octahedra. The corner-sharing octahedral tilt angles range from 31-41°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted see-saw-like geometry to one Li(2), one Li(3), one V(2), and one V(4) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(1), one V(1), and one V(3) atom. In the third O site, O(3) is bonded in a distorted see-saw-like geometry to one Li(1), one Li(3), one V(2), and one V(3) atom. In the fourth O site, O(4) is bonded in a distorted trigonal pyramidal geometry to one Li(2), one Li(3), one V(2), and one V(4) atom. In the fifth O site, O(5) is bonded in a distorted see-saw-like geometry to one Li(1), one Li(3), one V(2), and one V(3) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(2), one V(1), and one V(3) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Li(2), one Li(3), one V(1), and one V(4) atom. There are five inequivalent F sites. In the first F site, F(1) is bonded in a T-shaped geometry to one Li(1), one V(1), and one V(3) atom. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one Li(2), one V(1), and one V(4) atom. In the third F site, F(3) is bonded in a 4-coordinate geometry to one Li(1), one Li(3), one V(2), and one V(4) atom. In the fourth F site, F(4) is bonded in a T-shaped geometry to one Li(1), one V(2), and one V(3) atom. In the fifth F site, F(5) is bonded in a distorted trigonal planar geometry to one Li(2), one V(1), and one V(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3V4O7F5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.131
_cell_length_b   5.354
_cell_length_c   9.156
_cell_angle_alpha   86.986
_cell_angle_beta   71.564
_cell_angle_gamma   116.938
_symmetry_Int_Tables_number   1
_cell_volume   206.927
_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  0.310  0.761  0.154  1.0
  Li  Li1  1  0.279  0.217  0.656  1.0
  Li  Li2  1  0.807  0.494  0.898  1.0
  V  V3  1  0.989  0.512  0.504  1.0
  V  V4  1  0.069  0.045  0.001  1.0
  V  V5  1  0.531  0.326  0.264  1.0
  V  V6  1  0.478  0.734  0.760  1.0
  O  O7  1  0.248  0.923  0.818  1.0
  O  O8  1  0.259  0.445  0.313  1.0
  O  O9  1  0.370  0.183  0.067  1.0
  O  O10  1  0.126  0.363  0.869  1.0
  O  O11  1  0.867  0.624  0.125  1.0
  O  O12  1  0.621  0.326  0.430  1.0
  O  O13  1  0.733  0.579  0.682  1.0
  F  F14  1  0.160  0.891  0.359  1.0
  F  F15  1  0.363  0.681  0.571  1.0
  F  F16  1  0.615  0.793  0.944  1.0
  F  F17  1  0.729  0.064  0.174  1.0
  F  F18  1  0.882  0.134  0.629  1.0
[/CIF]
.