The material structure described by LiV(SO4)3 crystallizes in the triclinic P1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(17), one O(19), one O(3), and one O(5) atom. In the second Li site, Li(2) is bonded to one O(12), one O(20), one O(21), one O(22), and one O(4) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one S(1)O4 tetrahedra,  a cornercorner with one S(3)O4 tetrahedra,  a cornercorner with one S(4)O4 tetrahedra,  a cornercorner with one S(5)O4 tetrahedra, and  a cornercorner with one S(6)O4 tetrahedra. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(10), one O(15), one O(2), one O(23), and one O(24) atom to form VO6 octahedra that share  a cornercorner with one S(1)O4 tetrahedra,  a cornercorner with one S(2)O4 tetrahedra,  a cornercorner with one S(3)O4 tetrahedra,  a cornercorner with one S(4)O4 tetrahedra,  a cornercorner with one S(5)O4 tetrahedra, and  a cornercorner with one S(6)O4 tetrahedra. In the second V site, V(2) is bonded to one O(11), one O(14), one O(16), one O(18), one O(7), and one O(9) atom to form VO6 octahedra that share  a cornercorner with one S(1)O4 tetrahedra,  a cornercorner with one S(2)O4 tetrahedra,  a cornercorner with one S(3)O4 tetrahedra,  a cornercorner with one S(4)O4 tetrahedra,  a cornercorner with one S(5)O4 tetrahedra, and  a cornercorner with one S(6)O4 tetrahedra. There are six inequivalent S sites. In the first S site, S(1) is bonded to one O(21), one O(23), 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(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 21-36°. In the second S site, S(2) is bonded to one O(10), one O(11), one O(5), and one O(8) 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 35-40°. In the third S site, S(3) is bonded to one O(13), one O(22), one O(24), 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(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 25-44°. In the fourth S site, S(4) is bonded to one O(1), one O(12), one O(16), and one O(3) 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(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 40-44°. In the fifth S site, S(5) is bonded to one O(14), one O(15), one O(17), and one O(20) 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(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 23-45°. In the sixth S site, S(6) is bonded to one O(18), one O(19), one O(2), and one O(4) 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(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 28-44°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one V(1) and one S(4) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one V(1) and one S(6) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Li(1) and one S(4) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Li(2) and one S(6) atom. In the fifth O site, O(5) is bonded in a linear geometry to one Li(1) and one S(2) atom. In the sixth O site, O(6) is bonded in a single-bond geometry to one S(1) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one V(2) and one S(1) atom. In the eighth O site, O(8) is bonded in a single-bond geometry to one S(2) atom. In the ninth O site, O(9) is bonded in a distorted bent 150 degrees geometry to one V(2) and one S(3) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one V(1) and one S(2) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one V(2) and one S(2) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Li(2) and one S(4) atom. In the thirteenth O site, O(13) is bonded in a single-bond geometry to one S(3) atom. In the fourteenth O site, O(14) is bonded in a distorted bent 150 degrees geometry to one V(2) and one S(5) atom. In the fifteenth O site, O(15) is bonded in a bent 150 degrees geometry to one V(1) and one S(5) atom. In the sixteenth O site, O(16) is bonded in a bent 150 degrees geometry to one V(2) and one S(4) atom. In the seventeenth O site, O(17) is bonded in a bent 120 degrees geometry to one Li(1) and one S(5) atom. In the eighteenth O site, O(18) is bonded in a bent 150 degrees geometry to one V(2) and one S(6) atom. In the nineteenth O site, O(19) is bonded in a distorted bent 150 degrees geometry to one Li(1) and one S(6) atom. In the twentieth O site, O(20) is bonded in a distorted bent 150 degrees geometry to one Li(2) and one S(5) atom. In the twenty-first O site, O(21) is bonded in a distorted water-like geometry to one Li(2) and one S(1) atom. In the twenty-second O site, O(22) is bonded in a bent 120 degrees geometry to one Li(2) and one S(3) atom. In the twenty-third O site, O(23) is bonded in a bent 150 degrees geometry to one V(1) and one S(1) atom. In the twenty-fourth O site, O(24) is bonded in a bent 150 degrees geometry to one V(1) and one S(3) atom. is represented by the CIF card [CIF]
data_LiV(SO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.217
_cell_length_b   8.429
_cell_length_c   8.443
_cell_angle_alpha   108.706
_cell_angle_beta   106.389
_cell_angle_gamma   107.869
_symmetry_Int_Tables_number   1
_cell_volume   477.903
_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  0.875  0.465  0.235  1.0
  Li  Li1  1  0.751  0.120  0.559  1.0
  V  V2  1  0.012  0.984  0.001  1.0
  V  V3  1  0.489  0.505  0.499  1.0
  S  S4  1  0.567  0.917  0.776  1.0
  S  S5  1  0.212  0.425  0.091  1.0
  S  S6  1  0.091  0.221  0.441  1.0
  S  S7  1  0.902  0.777  0.563  1.0
  S  S8  1  0.752  0.537  0.886  1.0
  S  S9  1  0.467  0.114  0.251  1.0
  O  O10  1  0.031  0.865  0.767  1.0
  O  O11  1  0.254  0.000  0.124  1.0
  O  O12  1  0.997  0.708  0.456  1.0
  O  O13  1  0.531  0.993  0.313  1.0
  O  O14  1  0.085  0.469  0.167  1.0
  O  O15  1  0.479  0.859  0.885  1.0
  O  O16  1  0.506  0.743  0.594  1.0
  O  O17  1  0.274  0.517  0.989  1.0
  O  O18  1  0.241  0.412  0.488  1.0
  O  O19  1  0.138  0.215  0.985  1.0
  O  O20  1  0.397  0.475  0.262  1.0
  O  O21  1  0.822  0.895  0.518  1.0
  O  O22  1  0.170  0.120  0.519  1.0
  O  O23  1  0.576  0.526  0.754  1.0
  O  O24  1  0.891  0.753  0.985  1.0
  O  O25  1  0.740  0.596  0.531  1.0
  O  O26  1  0.714  0.498  0.030  1.0
  O  O27  1  0.474  0.261  0.424  1.0
  O  O28  1  0.566  0.207  0.168  1.0
  O  O29  1  0.838  0.438  0.793  1.0
  O  O30  1  0.544  0.058  0.723  1.0
  O  O31  1  0.941  0.256  0.480  1.0
  O  O32  1  0.784  0.981  0.870  1.0
  O  O33  1  0.011  0.118  0.224  1.0
[/CIF]
.
The material structure described by LiV(SO4)3 crystallizes in the triclinic P1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(17), one O(19), one O(3), and one O(5) atom. In the second Li site, Li(2) is bonded to one O(12), one O(20), one O(21), one O(22), and one O(4) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one S(1)O4 tetrahedra,  a cornercorner with one S(3)O4 tetrahedra,  a cornercorner with one S(4)O4 tetrahedra,  a cornercorner with one S(5)O4 tetrahedra, and  a cornercorner with one S(6)O4 tetrahedra. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(10), one O(15), one O(2), one O(23), and one O(24) atom to form VO6 octahedra that share  a cornercorner with one S(1)O4 tetrahedra,  a cornercorner with one S(2)O4 tetrahedra,  a cornercorner with one S(3)O4 tetrahedra,  a cornercorner with one S(4)O4 tetrahedra,  a cornercorner with one S(5)O4 tetrahedra, and  a cornercorner with one S(6)O4 tetrahedra. In the second V site, V(2) is bonded to one O(11), one O(14), one O(16), one O(18), one O(7), and one O(9) atom to form VO6 octahedra that share  a cornercorner with one S(1)O4 tetrahedra,  a cornercorner with one S(2)O4 tetrahedra,  a cornercorner with one S(3)O4 tetrahedra,  a cornercorner with one S(4)O4 tetrahedra,  a cornercorner with one S(5)O4 tetrahedra, and  a cornercorner with one S(6)O4 tetrahedra. There are six inequivalent S sites. In the first S site, S(1) is bonded to one O(21), one O(23), 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(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 21-36°. In the second S site, S(2) is bonded to one O(10), one O(11), one O(5), and one O(8) 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 35-40°. In the third S site, S(3) is bonded to one O(13), one O(22), one O(24), 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(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 25-44°. In the fourth S site, S(4) is bonded to one O(1), one O(12), one O(16), and one O(3) 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(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 40-44°. In the fifth S site, S(5) is bonded to one O(14), one O(15), one O(17), and one O(20) 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(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 23-45°. In the sixth S site, S(6) is bonded to one O(18), one O(19), one O(2), and one O(4) 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(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 28-44°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one V(1) and one S(4) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one V(1) and one S(6) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Li(1) and one S(4) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Li(2) and one S(6) atom. In the fifth O site, O(5) is bonded in a linear geometry to one Li(1) and one S(2) atom. In the sixth O site, O(6) is bonded in a single-bond geometry to one S(1) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one V(2) and one S(1) atom. In the eighth O site, O(8) is bonded in a single-bond geometry to one S(2) atom. In the ninth O site, O(9) is bonded in a distorted bent 150 degrees geometry to one V(2) and one S(3) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one V(1) and one S(2) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one V(2) and one S(2) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Li(2) and one S(4) atom. In the thirteenth O site, O(13) is bonded in a single-bond geometry to one S(3) atom. In the fourteenth O site, O(14) is bonded in a distorted bent 150 degrees geometry to one V(2) and one S(5) atom. In the fifteenth O site, O(15) is bonded in a bent 150 degrees geometry to one V(1) and one S(5) atom. In the sixteenth O site, O(16) is bonded in a bent 150 degrees geometry to one V(2) and one S(4) atom. In the seventeenth O site, O(17) is bonded in a bent 120 degrees geometry to one Li(1) and one S(5) atom. In the eighteenth O site, O(18) is bonded in a bent 150 degrees geometry to one V(2) and one S(6) atom. In the nineteenth O site, O(19) is bonded in a distorted bent 150 degrees geometry to one Li(1) and one S(6) atom. In the twentieth O site, O(20) is bonded in a distorted bent 150 degrees geometry to one Li(2) and one S(5) atom. In the twenty-first O site, O(21) is bonded in a distorted water-like geometry to one Li(2) and one S(1) atom. In the twenty-second O site, O(22) is bonded in a bent 120 degrees geometry to one Li(2) and one S(3) atom. In the twenty-third O site, O(23) is bonded in a bent 150 degrees geometry to one V(1) and one S(1) atom. In the twenty-fourth O site, O(24) is bonded in a bent 150 degrees geometry to one V(1) and one S(3) atom. is represented by the CIF card [CIF]
data_LiV(SO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.217
_cell_length_b   8.429
_cell_length_c   8.443
_cell_angle_alpha   108.706
_cell_angle_beta   106.389
_cell_angle_gamma   107.869
_symmetry_Int_Tables_number   1
_cell_volume   477.903
_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  0.875  0.465  0.235  1.0
  Li  Li1  1  0.751  0.120  0.559  1.0
  V  V2  1  0.012  0.984  0.001  1.0
  V  V3  1  0.489  0.505  0.499  1.0
  S  S4  1  0.567  0.917  0.776  1.0
  S  S5  1  0.212  0.425  0.091  1.0
  S  S6  1  0.091  0.221  0.441  1.0
  S  S7  1  0.902  0.777  0.563  1.0
  S  S8  1  0.752  0.537  0.886  1.0
  S  S9  1  0.467  0.114  0.251  1.0
  O  O10  1  0.031  0.865  0.767  1.0
  O  O11  1  0.254  0.000  0.124  1.0
  O  O12  1  0.997  0.708  0.456  1.0
  O  O13  1  0.531  0.993  0.313  1.0
  O  O14  1  0.085  0.469  0.167  1.0
  O  O15  1  0.479  0.859  0.885  1.0
  O  O16  1  0.506  0.743  0.594  1.0
  O  O17  1  0.274  0.517  0.989  1.0
  O  O18  1  0.241  0.412  0.488  1.0
  O  O19  1  0.138  0.215  0.985  1.0
  O  O20  1  0.397  0.475  0.262  1.0
  O  O21  1  0.822  0.895  0.518  1.0
  O  O22  1  0.170  0.120  0.519  1.0
  O  O23  1  0.576  0.526  0.754  1.0
  O  O24  1  0.891  0.753  0.985  1.0
  O  O25  1  0.740  0.596  0.531  1.0
  O  O26  1  0.714  0.498  0.030  1.0
  O  O27  1  0.474  0.261  0.424  1.0
  O  O28  1  0.566  0.207  0.168  1.0
  O  O29  1  0.838  0.438  0.793  1.0
  O  O30  1  0.544  0.058  0.723  1.0
  O  O31  1  0.941  0.256  0.480  1.0
  O  O32  1  0.784  0.981  0.870  1.0
  O  O33  1  0.011  0.118  0.224  1.0
[/CIF]
.