The material described by Li2VH2OF5 crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted see-saw-like geometry to one O(2), one F(1), one F(10), and one F(4) atom. In the second Li site, Li(2) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one F(3), one F(8), and one F(9) atom. In the third Li site, Li(3) is bonded in a distorted see-saw-like geometry to one F(2), one F(3), one F(8), and one F(9) atom. In the fourth Li site, Li(4) is bonded in a distorted T-shaped geometry to one F(1), one F(10), and one F(7) atom. There are two inequivalent V sites. In the first V site, V(1) is bonded in an octahedral geometry to one O(1), one F(10), one F(3), one F(5), one F(7), and one F(9) atom. In the second V site, V(2) is bonded in an octahedral geometry to one O(2), one F(1), one F(2), one F(4), one F(6), and one F(8) atom. There are four inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(1) atom. In the third H site, H(3) is bonded in a single-bond geometry to one O(2) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one O(2) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted water-like geometry to one Li(2), one V(1), one H(1), and one H(2) atom. In the second O site, O(2) is bonded in a distorted water-like geometry to one Li(1), one V(2), one H(3), and one H(4) atom. There are ten inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(4), and one V(2) atom. In the second F site, F(2) is bonded in a bent 120 degrees geometry to one Li(3) and one V(2) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Li(2), one Li(3), and one V(1) atom. In the fourth F site, F(4) is bonded in a distorted water-like geometry to one Li(1) and one V(2) atom. In the fifth F site, F(5) is bonded in a single-bond geometry to one V(1) atom. In the sixth F site, F(6) is bonded in a single-bond geometry to one V(2) atom. In the seventh F site, F(7) is bonded in a water-like geometry to one Li(4) and one V(1) atom. In the eighth F site, F(8) is bonded in a distorted trigonal planar geometry to one Li(2), one Li(3), and one V(2) atom. In the ninth F site, F(9) is bonded in a distorted trigonal non-coplanar geometry to one Li(2), one Li(3), and one V(1) atom. In the tenth F site, F(10) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(4), and one V(1) atom. is represented by the CIF card [CIF]
data_Li2VH2OF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.786
_cell_length_b   5.813
_cell_length_c   7.850
_cell_angle_alpha   85.882
_cell_angle_beta   85.300
_cell_angle_gamma   67.841
_symmetry_Int_Tables_number   1
_cell_volume   243.481
_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  0.733  0.847  0.444  1.0
  Li  Li1  1  0.839  0.723  0.950  1.0
  Li  Li2  1  0.274  0.280  0.001  1.0
  Li  Li3  1  0.271  0.206  0.533  1.0
  V  V4  1  0.774  0.235  0.750  1.0
  V  V5  1  0.238  0.772  0.246  1.0
  H  H6  1  0.205  0.864  0.840  1.0
  H  H7  1  0.128  0.784  0.663  1.0
  H  H8  1  0.864  0.203  0.336  1.0
  H  H9  1  0.788  0.125  0.161  1.0
  O  O10  1  0.069  0.895  0.761  1.0
  O  O11  1  0.885  0.061  0.264  1.0
  F  F12  1  0.400  0.960  0.368  1.0
  F  F13  1  0.299  0.934  0.029  1.0
  F  F14  1  0.976  0.397  0.854  1.0
  F  F15  1  0.102  0.675  0.469  1.0
  F  F16  1  0.482  0.520  0.766  1.0
  F  F17  1  0.539  0.498  0.239  1.0
  F  F18  1  0.918  0.301  0.527  1.0
  F  F19  1  0.078  0.586  0.119  1.0
  F  F20  1  0.671  0.102  0.973  1.0
  F  F21  1  0.589  0.060  0.634  1.0
[/CIF]
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The material described by Li2VH2OF5 crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted see-saw-like geometry to one O(2), one F(1), one F(10), and one F(4) atom. In the second Li site, Li(2) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one F(3), one F(8), and one F(9) atom. In the third Li site, Li(3) is bonded in a distorted see-saw-like geometry to one F(2), one F(3), one F(8), and one F(9) atom. In the fourth Li site, Li(4) is bonded in a distorted T-shaped geometry to one F(1), one F(10), and one F(7) atom. There are two inequivalent V sites. In the first V site, V(1) is bonded in an octahedral geometry to one O(1), one F(10), one F(3), one F(5), one F(7), and one F(9) atom. In the second V site, V(2) is bonded in an octahedral geometry to one O(2), one F(1), one F(2), one F(4), one F(6), and one F(8) atom. There are four inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(1) atom. In the third H site, H(3) is bonded in a single-bond geometry to one O(2) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one O(2) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted water-like geometry to one Li(2), one V(1), one H(1), and one H(2) atom. In the second O site, O(2) is bonded in a distorted water-like geometry to one Li(1), one V(2), one H(3), and one H(4) atom. There are ten inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(4), and one V(2) atom. In the second F site, F(2) is bonded in a bent 120 degrees geometry to one Li(3) and one V(2) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Li(2), one Li(3), and one V(1) atom. In the fourth F site, F(4) is bonded in a distorted water-like geometry to one Li(1) and one V(2) atom. In the fifth F site, F(5) is bonded in a single-bond geometry to one V(1) atom. In the sixth F site, F(6) is bonded in a single-bond geometry to one V(2) atom. In the seventh F site, F(7) is bonded in a water-like geometry to one Li(4) and one V(1) atom. In the eighth F site, F(8) is bonded in a distorted trigonal planar geometry to one Li(2), one Li(3), and one V(2) atom. In the ninth F site, F(9) is bonded in a distorted trigonal non-coplanar geometry to one Li(2), one Li(3), and one V(1) atom. In the tenth F site, F(10) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(4), and one V(1) atom. is represented by the CIF card [CIF]
data_Li2VH2OF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.786
_cell_length_b   5.813
_cell_length_c   7.850
_cell_angle_alpha   85.882
_cell_angle_beta   85.300
_cell_angle_gamma   67.841
_symmetry_Int_Tables_number   1
_cell_volume   243.481
_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  0.733  0.847  0.444  1.0
  Li  Li1  1  0.839  0.723  0.950  1.0
  Li  Li2  1  0.274  0.280  0.001  1.0
  Li  Li3  1  0.271  0.206  0.533  1.0
  V  V4  1  0.774  0.235  0.750  1.0
  V  V5  1  0.238  0.772  0.246  1.0
  H  H6  1  0.205  0.864  0.840  1.0
  H  H7  1  0.128  0.784  0.663  1.0
  H  H8  1  0.864  0.203  0.336  1.0
  H  H9  1  0.788  0.125  0.161  1.0
  O  O10  1  0.069  0.895  0.761  1.0
  O  O11  1  0.885  0.061  0.264  1.0
  F  F12  1  0.400  0.960  0.368  1.0
  F  F13  1  0.299  0.934  0.029  1.0
  F  F14  1  0.976  0.397  0.854  1.0
  F  F15  1  0.102  0.675  0.469  1.0
  F  F16  1  0.482  0.520  0.766  1.0
  F  F17  1  0.539  0.498  0.239  1.0
  F  F18  1  0.918  0.301  0.527  1.0
  F  F19  1  0.078  0.586  0.119  1.0
  F  F20  1  0.671  0.102  0.973  1.0
  F  F21  1  0.589  0.060  0.634  1.0
[/CIF]
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