The compound described by Li3V(SO4)3 crystallizes in the trigonal R-3 space group. Li(1) is bonded in a 4-coordinate geometry to two equivalent O(2) and two equivalent O(3) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded to six equivalent O(1) atoms to form VO6 octahedra that share corners with six equivalent S(1)O4 tetrahedra. In the second V site, V(2) is bonded to six equivalent O(4) atoms to form VO6 octahedra that share corners with six equivalent S(1)O4 tetrahedra. S(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form SO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra and  a cornercorner with one V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-47°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one V(1) and one S(1) atom. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Li(1) and one S(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to two equivalent Li(1) and one S(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one V(2) and one S(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3V(SO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.133
_cell_length_b   8.133
_cell_length_c   8.133
_cell_angle_alpha   106.937
_cell_angle_beta   106.937
_cell_angle_gamma   106.937
_symmetry_Int_Tables_number   1
_cell_volume   448.831
_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  0.848  0.228  0.402  1.0
  Li  Li1  1  0.598  0.152  0.772  1.0
  Li  Li2  1  0.772  0.598  0.152  1.0
  Li  Li3  1  0.228  0.402  0.848  1.0
  Li  Li4  1  0.402  0.848  0.228  1.0
  Li  Li5  1  0.152  0.772  0.598  1.0
  V  V6  1  0.000  0.000  0.000  1.0
  V  V7  1  0.500  0.500  0.500  1.0
  S  S8  1  0.907  0.544  0.764  1.0
  S  S9  1  0.456  0.236  0.093  1.0
  S  S10  1  0.236  0.093  0.456  1.0
  S  S11  1  0.764  0.907  0.544  1.0
  S  S12  1  0.544  0.764  0.907  1.0
  S  S13  1  0.093  0.456  0.236  1.0
  O  O14  1  0.872  0.021  0.754  1.0
  O  O15  1  0.979  0.246  0.128  1.0
  O  O16  1  0.709  0.032  0.462  1.0
  O  O17  1  0.968  0.538  0.291  1.0
  O  O18  1  0.539  0.130  0.184  1.0
  O  O19  1  0.816  0.461  0.870  1.0
  O  O20  1  0.763  0.514  0.580  1.0
  O  O21  1  0.538  0.291  0.968  1.0
  O  O22  1  0.420  0.237  0.486  1.0
  O  O23  1  0.246  0.128  0.979  1.0
  O  O24  1  0.486  0.420  0.237  1.0
  O  O25  1  0.870  0.816  0.461  1.0
  O  O26  1  0.130  0.184  0.539  1.0
  O  O27  1  0.514  0.580  0.763  1.0
  O  O28  1  0.754  0.872  0.021  1.0
  O  O29  1  0.580  0.763  0.514  1.0
  O  O30  1  0.462  0.709  0.032  1.0
  O  O31  1  0.237  0.486  0.420  1.0
  O  O32  1  0.184  0.539  0.130  1.0
  O  O33  1  0.461  0.870  0.816  1.0
  O  O34  1  0.032  0.462  0.709  1.0
  O  O35  1  0.291  0.968  0.538  1.0
  O  O36  1  0.021  0.754  0.872  1.0
  O  O37  1  0.128  0.979  0.246  1.0
[/CIF]
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The compound described by Li3V(SO4)3 crystallizes in the trigonal R-3 space group. Li(1) is bonded in a 4-coordinate geometry to two equivalent O(2) and two equivalent O(3) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded to six equivalent O(1) atoms to form VO6 octahedra that share corners with six equivalent S(1)O4 tetrahedra. In the second V site, V(2) is bonded to six equivalent O(4) atoms to form VO6 octahedra that share corners with six equivalent S(1)O4 tetrahedra. S(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form SO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra and  a cornercorner with one V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-47°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one V(1) and one S(1) atom. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Li(1) and one S(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to two equivalent Li(1) and one S(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one V(2) and one S(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3V(SO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.133
_cell_length_b   8.133
_cell_length_c   8.133
_cell_angle_alpha   106.937
_cell_angle_beta   106.937
_cell_angle_gamma   106.937
_symmetry_Int_Tables_number   1
_cell_volume   448.831
_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  0.848  0.228  0.402  1.0
  Li  Li1  1  0.598  0.152  0.772  1.0
  Li  Li2  1  0.772  0.598  0.152  1.0
  Li  Li3  1  0.228  0.402  0.848  1.0
  Li  Li4  1  0.402  0.848  0.228  1.0
  Li  Li5  1  0.152  0.772  0.598  1.0
  V  V6  1  0.000  0.000  0.000  1.0
  V  V7  1  0.500  0.500  0.500  1.0
  S  S8  1  0.907  0.544  0.764  1.0
  S  S9  1  0.456  0.236  0.093  1.0
  S  S10  1  0.236  0.093  0.456  1.0
  S  S11  1  0.764  0.907  0.544  1.0
  S  S12  1  0.544  0.764  0.907  1.0
  S  S13  1  0.093  0.456  0.236  1.0
  O  O14  1  0.872  0.021  0.754  1.0
  O  O15  1  0.979  0.246  0.128  1.0
  O  O16  1  0.709  0.032  0.462  1.0
  O  O17  1  0.968  0.538  0.291  1.0
  O  O18  1  0.539  0.130  0.184  1.0
  O  O19  1  0.816  0.461  0.870  1.0
  O  O20  1  0.763  0.514  0.580  1.0
  O  O21  1  0.538  0.291  0.968  1.0
  O  O22  1  0.420  0.237  0.486  1.0
  O  O23  1  0.246  0.128  0.979  1.0
  O  O24  1  0.486  0.420  0.237  1.0
  O  O25  1  0.870  0.816  0.461  1.0
  O  O26  1  0.130  0.184  0.539  1.0
  O  O27  1  0.514  0.580  0.763  1.0
  O  O28  1  0.754  0.872  0.021  1.0
  O  O29  1  0.580  0.763  0.514  1.0
  O  O30  1  0.462  0.709  0.032  1.0
  O  O31  1  0.237  0.486  0.420  1.0
  O  O32  1  0.184  0.539  0.130  1.0
  O  O33  1  0.461  0.870  0.816  1.0
  O  O34  1  0.032  0.462  0.709  1.0
  O  O35  1  0.291  0.968  0.538  1.0
  O  O36  1  0.021  0.754  0.872  1.0
  O  O37  1  0.128  0.979  0.246  1.0
[/CIF]
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