The material described by Li2VH2OF5 crystallizes in the monoclinic C2/c space group. Li(1) is bonded in a 4-coordinate geometry to two equivalent F(2) and two equivalent F(3) atoms. V(1) is bonded in an octahedral geometry to one O(1), one F(1), two equivalent F(2), and two equivalent F(3) atoms. H(1) is bonded in a single-bond geometry to one O(1) atom. O(1) is bonded in a distorted trigonal planar geometry to one V(1) and two equivalent H(1) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a single-bond geometry to one V(1) atom. In the second F site, F(2) is bonded in a trigonal planar geometry to two equivalent Li(1) and one V(1) atom. In the third F site, F(3) is bonded in a trigonal non-coplanar geometry to two equivalent Li(1) 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   5.739
_cell_length_b   5.739
_cell_length_c   7.874
_cell_angle_alpha   93.872
_cell_angle_beta   93.894
_cell_angle_gamma   67.033
_symmetry_Int_Tables_number   1
_cell_volume   237.948
_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
  F  F0  1  0.525  0.475  0.750  1.0
  F  F1  1  0.475  0.525  0.250  1.0
  F  F2  1  0.053  0.596  0.871  1.0
  F  F3  1  0.596  0.053  0.371  1.0
  F  F4  1  0.404  0.947  0.629  1.0
  F  F5  1  0.947  0.404  0.129  1.0
  F  F6  1  0.110  0.657  0.526  1.0
  F  F7  1  0.657  0.110  0.026  1.0
  F  F8  1  0.343  0.890  0.974  1.0
  F  F9  1  0.889  0.343  0.474  1.0
  H  H10  1  0.789  0.141  0.840  1.0
  H  H11  1  0.141  0.789  0.340  1.0
  H  H12  1  0.859  0.211  0.659  1.0
  H  H13  1  0.211  0.859  0.159  1.0
  Li  Li14  1  0.260  0.280  0.998  1.0
  Li  Li15  1  0.280  0.260  0.498  1.0
  Li  Li16  1  0.720  0.740  0.502  1.0
  Li  Li17  1  0.740  0.720  0.002  1.0
  O  O18  1  0.914  0.086  0.750  1.0
  O  O19  1  0.087  0.914  0.250  1.0
  V  V20  1  0.229  0.771  0.750  1.0
  V  V21  1  0.771  0.229  0.250  1.0
[/CIF]
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The material described by Li2VH2OF5 crystallizes in the monoclinic C2/c space group. Li(1) is bonded in a 4-coordinate geometry to two equivalent F(2) and two equivalent F(3) atoms. V(1) is bonded in an octahedral geometry to one O(1), one F(1), two equivalent F(2), and two equivalent F(3) atoms. H(1) is bonded in a single-bond geometry to one O(1) atom. O(1) is bonded in a distorted trigonal planar geometry to one V(1) and two equivalent H(1) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a single-bond geometry to one V(1) atom. In the second F site, F(2) is bonded in a trigonal planar geometry to two equivalent Li(1) and one V(1) atom. In the third F site, F(3) is bonded in a trigonal non-coplanar geometry to two equivalent Li(1) 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   5.739
_cell_length_b   5.739
_cell_length_c   7.874
_cell_angle_alpha   93.872
_cell_angle_beta   93.894
_cell_angle_gamma   67.033
_symmetry_Int_Tables_number   1
_cell_volume   237.948
_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
  F  F0  1  0.525  0.475  0.750  1.0
  F  F1  1  0.475  0.525  0.250  1.0
  F  F2  1  0.053  0.596  0.871  1.0
  F  F3  1  0.596  0.053  0.371  1.0
  F  F4  1  0.404  0.947  0.629  1.0
  F  F5  1  0.947  0.404  0.129  1.0
  F  F6  1  0.110  0.657  0.526  1.0
  F  F7  1  0.657  0.110  0.026  1.0
  F  F8  1  0.343  0.890  0.974  1.0
  F  F9  1  0.889  0.343  0.474  1.0
  H  H10  1  0.789  0.141  0.840  1.0
  H  H11  1  0.141  0.789  0.340  1.0
  H  H12  1  0.859  0.211  0.659  1.0
  H  H13  1  0.211  0.859  0.159  1.0
  Li  Li14  1  0.260  0.280  0.998  1.0
  Li  Li15  1  0.280  0.260  0.498  1.0
  Li  Li16  1  0.720  0.740  0.502  1.0
  Li  Li17  1  0.740  0.720  0.002  1.0
  O  O18  1  0.914  0.086  0.750  1.0
  O  O19  1  0.087  0.914  0.250  1.0
  V  V20  1  0.229  0.771  0.750  1.0
  V  V21  1  0.771  0.229  0.250  1.0
[/CIF]
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