The crystal structure described by Li3VSi4(HO6)2 crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a rectangular see-saw-like geometry to one O(1), one O(2), one O(3), and one O(7) atom. In the second Li site, Li(2) is bonded in a distorted T-shaped geometry to one O(11), one O(5), and one O(7) atom. In the third Li site, Li(3) is bonded in a distorted see-saw-like geometry to one O(1), one O(11), one O(12), and one O(8) atom. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(8) atoms to form VO6 octahedra that share corners with two equivalent Si(1)O4 tetrahedra, corners with two equivalent Si(2)O4 tetrahedra, and corners with two equivalent Si(4)O4 tetrahedra. In the second V site, V(2) is bonded to two equivalent O(11), two equivalent O(12), and two equivalent O(7) atoms to form VO6 octahedra that share corners with two equivalent Si(1)O4 tetrahedra, corners with two equivalent Si(3)O4 tetrahedra, and corners with two equivalent Si(4)O4 tetrahedra. There are four inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(1), one O(3), one O(4), and one O(7) atom to form SiO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one Si(2)O4 tetrahedra, and  a cornercorner with one Si(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 52-53°. In the second Si site, Si(2) is bonded to one O(10), one O(2), one O(4), and one O(6) atom to form SiO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one Si(1)O4 tetrahedra,  a cornercorner with one Si(3)O4 tetrahedra, and  a cornercorner with one Si(4)O4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. In the third Si site, Si(3) is bonded to one O(11), one O(3), one O(6), and one O(9) atom to form SiO4 tetrahedra that share  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one Si(1)O4 tetrahedra,  a cornercorner with one Si(2)O4 tetrahedra, and  a cornercorner with one Si(4)O4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. In the fourth Si site, Si(4) is bonded to one O(10), one O(12), one O(8), and one O(9) atom to form SiO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one Si(2)O4 tetrahedra, and  a cornercorner with one Si(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 32-45°. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(5) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(5) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(3), one V(1), and one Si(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(1), one V(1), and one Si(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(1), one Si(1), and one Si(3) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Si(1) and one Si(2) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(2), one H(1), and one H(2) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Si(2) and one Si(3) atom. In the seventh O site, O(7) is bonded to one Li(1), one Li(2), one V(2), and one Si(1) atom to form a mixture of distorted corner and edge-sharing OLi2VSi trigonal pyramids. In the eighth O site, O(8) is bonded in a distorted trigonal non-coplanar geometry to one Li(3), one V(1), and one Si(4) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one Si(3) and one Si(4) atom. In the tenth O site, O(10) is bonded in a distorted bent 150 degrees geometry to one Si(2) and one Si(4) atom. In the eleventh O site, O(11) is bonded to one Li(2), one Li(3), one V(2), and one Si(3) atom to form a mixture of distorted corner and edge-sharing OLi2VSi trigonal pyramids. In the twelfth O site, O(12) is bonded in a distorted T-shaped geometry to one Li(3), one V(2), and one Si(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3VSi4(HO6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.538
_cell_length_b   8.107
_cell_length_c   9.213
_cell_angle_alpha   64.994
_cell_angle_beta   87.600
_cell_angle_gamma   89.091
_symmetry_Int_Tables_number   1
_cell_volume   509.776
_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  0.089  0.733  0.150  1.0
  Li  Li1  1  0.384  0.781  0.332  1.0
  Li  Li2  1  0.329  0.350  0.891  1.0
  Li  Li3  1  0.671  0.650  0.109  1.0
  Li  Li4  1  0.616  0.219  0.668  1.0
  Li  Li5  1  0.911  0.267  0.850  1.0
  V  V6  1  0.000  0.500  0.000  1.0
  V  V7  1  0.500  0.000  0.000  1.0
  Si  Si8  1  0.121  0.062  0.166  1.0
  Si  Si9  1  0.238  0.306  0.315  1.0
  Si  Si10  1  0.250  0.111  0.687  1.0
  Si  Si11  1  0.395  0.733  0.821  1.0
  Si  Si12  1  0.605  0.267  0.179  1.0
  Si  Si13  1  0.750  0.889  0.313  1.0
  Si  Si14  1  0.762  0.694  0.685  1.0
  Si  Si15  1  0.879  0.938  0.834  1.0
  H  H16  1  0.174  0.629  0.593  1.0
  H  H17  1  0.218  0.492  0.515  1.0
  H  H18  1  0.782  0.508  0.485  1.0
  H  H19  1  0.826  0.371  0.407  1.0
  O  O20  1  0.081  0.248  0.010  1.0
  O  O21  1  0.110  0.472  0.211  1.0
  O  O22  1  0.052  0.077  0.774  1.0
  O  O23  1  0.181  0.111  0.313  1.0
  O  O24  1  0.234  0.618  0.501  1.0
  O  O25  1  0.226  0.275  0.505  1.0
  O  O26  1  0.267  0.927  0.136  1.0
  O  O27  1  0.237  0.584  0.879  1.0
  O  O28  1  0.326  0.926  0.676  1.0
  O  O29  1  0.448  0.350  0.260  1.0
  O  O30  1  0.385  0.183  0.780  1.0
  O  O31  1  0.519  0.222  0.040  1.0
  O  O32  1  0.481  0.778  0.960  1.0
  O  O33  1  0.615  0.817  0.220  1.0
  O  O34  1  0.552  0.650  0.740  1.0
  O  O35  1  0.674  0.074  0.324  1.0
  O  O36  1  0.763  0.416  0.121  1.0
  O  O37  1  0.733  0.073  0.864  1.0
  O  O38  1  0.774  0.725  0.495  1.0
  O  O39  1  0.766  0.382  0.499  1.0
  O  O40  1  0.819  0.889  0.687  1.0
  O  O41  1  0.948  0.923  0.226  1.0
  O  O42  1  0.890  0.528  0.789  1.0
  O  O43  1  0.919  0.752  0.990  1.0
[/CIF]
.
The crystal structure described by Li3VSi4(HO6)2 crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a rectangular see-saw-like geometry to one O(1), one O(2), one O(3), and one O(7) atom. In the second Li site, Li(2) is bonded in a distorted T-shaped geometry to one O(11), one O(5), and one O(7) atom. In the third Li site, Li(3) is bonded in a distorted see-saw-like geometry to one O(1), one O(11), one O(12), and one O(8) atom. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(8) atoms to form VO6 octahedra that share corners with two equivalent Si(1)O4 tetrahedra, corners with two equivalent Si(2)O4 tetrahedra, and corners with two equivalent Si(4)O4 tetrahedra. In the second V site, V(2) is bonded to two equivalent O(11), two equivalent O(12), and two equivalent O(7) atoms to form VO6 octahedra that share corners with two equivalent Si(1)O4 tetrahedra, corners with two equivalent Si(3)O4 tetrahedra, and corners with two equivalent Si(4)O4 tetrahedra. There are four inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(1), one O(3), one O(4), and one O(7) atom to form SiO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one Si(2)O4 tetrahedra, and  a cornercorner with one Si(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 52-53°. In the second Si site, Si(2) is bonded to one O(10), one O(2), one O(4), and one O(6) atom to form SiO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one Si(1)O4 tetrahedra,  a cornercorner with one Si(3)O4 tetrahedra, and  a cornercorner with one Si(4)O4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. In the third Si site, Si(3) is bonded to one O(11), one O(3), one O(6), and one O(9) atom to form SiO4 tetrahedra that share  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one Si(1)O4 tetrahedra,  a cornercorner with one Si(2)O4 tetrahedra, and  a cornercorner with one Si(4)O4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. In the fourth Si site, Si(4) is bonded to one O(10), one O(12), one O(8), and one O(9) atom to form SiO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one Si(2)O4 tetrahedra, and  a cornercorner with one Si(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 32-45°. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(5) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(5) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(3), one V(1), and one Si(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(1), one V(1), and one Si(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(1), one Si(1), and one Si(3) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Si(1) and one Si(2) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(2), one H(1), and one H(2) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Si(2) and one Si(3) atom. In the seventh O site, O(7) is bonded to one Li(1), one Li(2), one V(2), and one Si(1) atom to form a mixture of distorted corner and edge-sharing OLi2VSi trigonal pyramids. In the eighth O site, O(8) is bonded in a distorted trigonal non-coplanar geometry to one Li(3), one V(1), and one Si(4) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one Si(3) and one Si(4) atom. In the tenth O site, O(10) is bonded in a distorted bent 150 degrees geometry to one Si(2) and one Si(4) atom. In the eleventh O site, O(11) is bonded to one Li(2), one Li(3), one V(2), and one Si(3) atom to form a mixture of distorted corner and edge-sharing OLi2VSi trigonal pyramids. In the twelfth O site, O(12) is bonded in a distorted T-shaped geometry to one Li(3), one V(2), and one Si(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3VSi4(HO6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.538
_cell_length_b   8.107
_cell_length_c   9.213
_cell_angle_alpha   64.994
_cell_angle_beta   87.600
_cell_angle_gamma   89.091
_symmetry_Int_Tables_number   1
_cell_volume   509.776
_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  0.089  0.733  0.150  1.0
  Li  Li1  1  0.384  0.781  0.332  1.0
  Li  Li2  1  0.329  0.350  0.891  1.0
  Li  Li3  1  0.671  0.650  0.109  1.0
  Li  Li4  1  0.616  0.219  0.668  1.0
  Li  Li5  1  0.911  0.267  0.850  1.0
  V  V6  1  0.000  0.500  0.000  1.0
  V  V7  1  0.500  0.000  0.000  1.0
  Si  Si8  1  0.121  0.062  0.166  1.0
  Si  Si9  1  0.238  0.306  0.315  1.0
  Si  Si10  1  0.250  0.111  0.687  1.0
  Si  Si11  1  0.395  0.733  0.821  1.0
  Si  Si12  1  0.605  0.267  0.179  1.0
  Si  Si13  1  0.750  0.889  0.313  1.0
  Si  Si14  1  0.762  0.694  0.685  1.0
  Si  Si15  1  0.879  0.938  0.834  1.0
  H  H16  1  0.174  0.629  0.593  1.0
  H  H17  1  0.218  0.492  0.515  1.0
  H  H18  1  0.782  0.508  0.485  1.0
  H  H19  1  0.826  0.371  0.407  1.0
  O  O20  1  0.081  0.248  0.010  1.0
  O  O21  1  0.110  0.472  0.211  1.0
  O  O22  1  0.052  0.077  0.774  1.0
  O  O23  1  0.181  0.111  0.313  1.0
  O  O24  1  0.234  0.618  0.501  1.0
  O  O25  1  0.226  0.275  0.505  1.0
  O  O26  1  0.267  0.927  0.136  1.0
  O  O27  1  0.237  0.584  0.879  1.0
  O  O28  1  0.326  0.926  0.676  1.0
  O  O29  1  0.448  0.350  0.260  1.0
  O  O30  1  0.385  0.183  0.780  1.0
  O  O31  1  0.519  0.222  0.040  1.0
  O  O32  1  0.481  0.778  0.960  1.0
  O  O33  1  0.615  0.817  0.220  1.0
  O  O34  1  0.552  0.650  0.740  1.0
  O  O35  1  0.674  0.074  0.324  1.0
  O  O36  1  0.763  0.416  0.121  1.0
  O  O37  1  0.733  0.073  0.864  1.0
  O  O38  1  0.774  0.725  0.495  1.0
  O  O39  1  0.766  0.382  0.499  1.0
  O  O40  1  0.819  0.889  0.687  1.0
  O  O41  1  0.948  0.923  0.226  1.0
  O  O42  1  0.890  0.528  0.789  1.0
  O  O43  1  0.919  0.752  0.990  1.0
[/CIF]
.