The crystal structure described by LiV(SO4)3 crystallizes in the triclinic P-1 space group. Li(1) is bonded to one O(2), one O(4), one O(5), and one O(7) atom to form distorted LiO4 trigonal pyramids that share  a cornercorner with one S(1)O4 tetrahedra,  a cornercorner with one S(2)O4 tetrahedra, and corners with two equivalent S(3)O4 tetrahedra. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form VO6 octahedra that share corners with two equivalent S(1)O4 tetrahedra, corners with two equivalent S(2)O4 tetrahedra, and corners with two equivalent S(3)O4 tetrahedra. In the second V site, V(2) is bonded to two equivalent O(10), two equivalent O(12), and two equivalent O(8) atoms to form VO6 octahedra that share corners with two equivalent S(1)O4 tetrahedra, corners with two equivalent S(2)O4 tetrahedra, and corners with two equivalent S(3)O4 tetrahedra. There are three inequivalent S sites. In the first S site, S(1) is bonded to one O(1), one O(2), one O(8), and one O(9) atom to form SO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra, and  a cornercorner with one Li(1)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 33-42°. In the second S site, S(2) is bonded to one O(10), one O(11), one O(6), and one O(7) atom to form SO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra, and  a cornercorner with one Li(1)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 22-40°. In the third S site, S(3) is bonded to one O(12), one O(3), one O(4), and one O(5) atom to form SO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra, and corners with two equivalent Li(1)O4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 37-42°. There are twelve 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 water-like geometry to one Li(1) and one S(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one V(1) and one S(3) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Li(1) and one S(3) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Li(1) and one S(3) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one V(1) and one S(2) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Li(1) and one S(2) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one V(2) and one S(1) atom. In the ninth O site, O(9) is bonded in a single-bond geometry to one S(1) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one V(2) and one S(2) atom. In the eleventh O site, O(11) is bonded in a single-bond geometry to one S(2) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one V(2) and one S(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiV(SO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.181
_cell_length_b   8.270
_cell_length_c   8.422
_cell_angle_alpha   107.771
_cell_angle_beta   108.311
_cell_angle_gamma   106.582
_symmetry_Int_Tables_number   1
_cell_volume   467.055
_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  0.855  0.227  0.427  1.0
  Li  Li1  1  0.145  0.773  0.573  1.0
  V  V2  1  0.000  0.000  0.000  1.0
  V  V3  1  0.500  0.500  0.500  1.0
  S  S4  1  0.909  0.554  0.767  1.0
  S  S5  1  0.457  0.242  0.101  1.0
  S  S6  1  0.779  0.905  0.562  1.0
  S  S7  1  0.221  0.095  0.438  1.0
  S  S8  1  0.543  0.758  0.899  1.0
  S  S9  1  0.091  0.446  0.233  1.0
  O  O10  1  0.993  0.230  0.137  1.0
  O  O11  1  0.967  0.511  0.299  1.0
  O  O12  1  0.878  0.015  0.775  1.0
  O  O13  1  0.731  0.029  0.488  1.0
  O  O14  1  0.895  0.822  0.503  1.0
  O  O15  1  0.762  0.880  0.989  1.0
  O  O16  1  0.559  0.152  0.190  1.0
  O  O17  1  0.744  0.513  0.582  1.0
  O  O18  1  0.833  0.479  0.873  1.0
  O  O19  1  0.477  0.417  0.255  1.0
  O  O20  1  0.502  0.712  0.036  1.0
  O  O21  1  0.408  0.248  0.478  1.0
  O  O22  1  0.592  0.752  0.522  1.0
  O  O23  1  0.498  0.288  0.964  1.0
  O  O24  1  0.523  0.583  0.745  1.0
  O  O25  1  0.167  0.521  0.127  1.0
  O  O26  1  0.256  0.487  0.418  1.0
  O  O27  1  0.441  0.848  0.810  1.0
  O  O28  1  0.238  0.120  0.011  1.0
  O  O29  1  0.105  0.178  0.497  1.0
  O  O30  1  0.269  0.971  0.512  1.0
  O  O31  1  0.122  0.985  0.225  1.0
  O  O32  1  0.033  0.489  0.701  1.0
  O  O33  1  0.007  0.770  0.863  1.0
[/CIF]
.
The crystal structure described by LiV(SO4)3 crystallizes in the triclinic P-1 space group. Li(1) is bonded to one O(2), one O(4), one O(5), and one O(7) atom to form distorted LiO4 trigonal pyramids that share  a cornercorner with one S(1)O4 tetrahedra,  a cornercorner with one S(2)O4 tetrahedra, and corners with two equivalent S(3)O4 tetrahedra. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form VO6 octahedra that share corners with two equivalent S(1)O4 tetrahedra, corners with two equivalent S(2)O4 tetrahedra, and corners with two equivalent S(3)O4 tetrahedra. In the second V site, V(2) is bonded to two equivalent O(10), two equivalent O(12), and two equivalent O(8) atoms to form VO6 octahedra that share corners with two equivalent S(1)O4 tetrahedra, corners with two equivalent S(2)O4 tetrahedra, and corners with two equivalent S(3)O4 tetrahedra. There are three inequivalent S sites. In the first S site, S(1) is bonded to one O(1), one O(2), one O(8), and one O(9) atom to form SO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra, and  a cornercorner with one Li(1)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 33-42°. In the second S site, S(2) is bonded to one O(10), one O(11), one O(6), and one O(7) atom to form SO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra, and  a cornercorner with one Li(1)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 22-40°. In the third S site, S(3) is bonded to one O(12), one O(3), one O(4), and one O(5) atom to form SO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra, and corners with two equivalent Li(1)O4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 37-42°. There are twelve 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 water-like geometry to one Li(1) and one S(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one V(1) and one S(3) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Li(1) and one S(3) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Li(1) and one S(3) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one V(1) and one S(2) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Li(1) and one S(2) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one V(2) and one S(1) atom. In the ninth O site, O(9) is bonded in a single-bond geometry to one S(1) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one V(2) and one S(2) atom. In the eleventh O site, O(11) is bonded in a single-bond geometry to one S(2) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one V(2) and one S(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiV(SO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.181
_cell_length_b   8.270
_cell_length_c   8.422
_cell_angle_alpha   107.771
_cell_angle_beta   108.311
_cell_angle_gamma   106.582
_symmetry_Int_Tables_number   1
_cell_volume   467.055
_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  0.855  0.227  0.427  1.0
  Li  Li1  1  0.145  0.773  0.573  1.0
  V  V2  1  0.000  0.000  0.000  1.0
  V  V3  1  0.500  0.500  0.500  1.0
  S  S4  1  0.909  0.554  0.767  1.0
  S  S5  1  0.457  0.242  0.101  1.0
  S  S6  1  0.779  0.905  0.562  1.0
  S  S7  1  0.221  0.095  0.438  1.0
  S  S8  1  0.543  0.758  0.899  1.0
  S  S9  1  0.091  0.446  0.233  1.0
  O  O10  1  0.993  0.230  0.137  1.0
  O  O11  1  0.967  0.511  0.299  1.0
  O  O12  1  0.878  0.015  0.775  1.0
  O  O13  1  0.731  0.029  0.488  1.0
  O  O14  1  0.895  0.822  0.503  1.0
  O  O15  1  0.762  0.880  0.989  1.0
  O  O16  1  0.559  0.152  0.190  1.0
  O  O17  1  0.744  0.513  0.582  1.0
  O  O18  1  0.833  0.479  0.873  1.0
  O  O19  1  0.477  0.417  0.255  1.0
  O  O20  1  0.502  0.712  0.036  1.0
  O  O21  1  0.408  0.248  0.478  1.0
  O  O22  1  0.592  0.752  0.522  1.0
  O  O23  1  0.498  0.288  0.964  1.0
  O  O24  1  0.523  0.583  0.745  1.0
  O  O25  1  0.167  0.521  0.127  1.0
  O  O26  1  0.256  0.487  0.418  1.0
  O  O27  1  0.441  0.848  0.810  1.0
  O  O28  1  0.238  0.120  0.011  1.0
  O  O29  1  0.105  0.178  0.497  1.0
  O  O30  1  0.269  0.971  0.512  1.0
  O  O31  1  0.122  0.985  0.225  1.0
  O  O32  1  0.033  0.489  0.701  1.0
  O  O33  1  0.007  0.770  0.863  1.0
[/CIF]
.