The crystal structure described by Li3V5O12 is Esseneite-derived structured and crystallizes in the monoclinic C2 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted LiO6 octahedra that share corners with two equivalent V(2)O4 tetrahedra, corners with four equivalent V(1)O4 tetrahedra, and edges with two equivalent V(3)O6 octahedra. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms. In the third Li site, Li(3) is bonded in a 4-coordinate geometry to two equivalent O(1) and two equivalent O(6) atoms. There are three inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(2), one O(4), and one O(5) atom to form VO4 tetrahedra that share  a cornercorner with one V(3)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, and corners with two equivalent V(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 35-64°. In the second V site, V(2) is bonded to one O(3), one O(4), one O(5), and one O(6) atom to form VO4 tetrahedra that share  a cornercorner with one Li(1)O6 octahedra, corners with two equivalent V(3)O6 octahedra, and corners with two equivalent V(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 31-68°. In the third V site, V(3) 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 V(1)O4 tetrahedra, corners with four equivalent V(2)O4 tetrahedra, and edges with two equivalent Li(1)O6 octahedra. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(3), one V(1), and one V(3) atom to form a mixture of distorted corner and edge-sharing OLi2V2 trigonal pyramids. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Li(1), one Li(2), and one V(1) atom. In the third O site, O(3) is bonded to one Li(1), one Li(2), one V(2), and one V(3) atom to form a mixture of distorted corner and edge-sharing OLi2V2 tetrahedra. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one V(1) and one V(2) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(2), one V(1), and one V(2) atom. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Li(3), one V(2), and one V(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3V5O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.903
_cell_length_b   6.903
_cell_length_c   5.786
_cell_angle_alpha   74.186
_cell_angle_beta   74.186
_cell_angle_gamma   82.123
_symmetry_Int_Tables_number   1
_cell_volume   254.692
_cell_formula_units_Z   1
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  0.904  0.096  0.000  1.0
  Li  Li1  1  0.746  0.254  0.500  1.0
  Li  Li2  1  0.241  0.759  0.000  1.0
  V  V3  1  0.798  0.611  0.013  1.0
  V  V4  1  0.608  0.813  0.513  1.0
  V  V5  1  0.389  0.202  0.987  1.0
  V  V6  1  0.187  0.392  0.487  1.0
  V  V7  1  0.085  0.915  0.500  1.0
  O  O8  1  0.984  0.786  0.887  1.0
  O  O9  1  0.907  0.373  0.054  1.0
  O  O10  1  0.808  0.978  0.419  1.0
  O  O11  1  0.632  0.643  0.818  1.0
  O  O12  1  0.627  0.093  0.946  1.0
  O  O13  1  0.663  0.629  0.316  1.0
  O  O14  1  0.357  0.368  0.182  1.0
  O  O15  1  0.351  0.895  0.574  1.0
  O  O16  1  0.371  0.337  0.684  1.0
  O  O17  1  0.214  0.016  0.113  1.0
  O  O18  1  0.105  0.649  0.426  1.0
  O  O19  1  0.022  0.192  0.581  1.0
[/CIF]
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The crystal structure described by Li3V5O12 is Esseneite-derived structured and crystallizes in the monoclinic C2 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted LiO6 octahedra that share corners with two equivalent V(2)O4 tetrahedra, corners with four equivalent V(1)O4 tetrahedra, and edges with two equivalent V(3)O6 octahedra. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms. In the third Li site, Li(3) is bonded in a 4-coordinate geometry to two equivalent O(1) and two equivalent O(6) atoms. There are three inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(2), one O(4), and one O(5) atom to form VO4 tetrahedra that share  a cornercorner with one V(3)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, and corners with two equivalent V(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 35-64°. In the second V site, V(2) is bonded to one O(3), one O(4), one O(5), and one O(6) atom to form VO4 tetrahedra that share  a cornercorner with one Li(1)O6 octahedra, corners with two equivalent V(3)O6 octahedra, and corners with two equivalent V(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 31-68°. In the third V site, V(3) 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 V(1)O4 tetrahedra, corners with four equivalent V(2)O4 tetrahedra, and edges with two equivalent Li(1)O6 octahedra. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(3), one V(1), and one V(3) atom to form a mixture of distorted corner and edge-sharing OLi2V2 trigonal pyramids. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Li(1), one Li(2), and one V(1) atom. In the third O site, O(3) is bonded to one Li(1), one Li(2), one V(2), and one V(3) atom to form a mixture of distorted corner and edge-sharing OLi2V2 tetrahedra. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one V(1) and one V(2) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(2), one V(1), and one V(2) atom. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Li(3), one V(2), and one V(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3V5O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.903
_cell_length_b   6.903
_cell_length_c   5.786
_cell_angle_alpha   74.186
_cell_angle_beta   74.186
_cell_angle_gamma   82.123
_symmetry_Int_Tables_number   1
_cell_volume   254.692
_cell_formula_units_Z   1
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  0.904  0.096  0.000  1.0
  Li  Li1  1  0.746  0.254  0.500  1.0
  Li  Li2  1  0.241  0.759  0.000  1.0
  V  V3  1  0.798  0.611  0.013  1.0
  V  V4  1  0.608  0.813  0.513  1.0
  V  V5  1  0.389  0.202  0.987  1.0
  V  V6  1  0.187  0.392  0.487  1.0
  V  V7  1  0.085  0.915  0.500  1.0
  O  O8  1  0.984  0.786  0.887  1.0
  O  O9  1  0.907  0.373  0.054  1.0
  O  O10  1  0.808  0.978  0.419  1.0
  O  O11  1  0.632  0.643  0.818  1.0
  O  O12  1  0.627  0.093  0.946  1.0
  O  O13  1  0.663  0.629  0.316  1.0
  O  O14  1  0.357  0.368  0.182  1.0
  O  O15  1  0.351  0.895  0.574  1.0
  O  O16  1  0.371  0.337  0.684  1.0
  O  O17  1  0.214  0.016  0.113  1.0
  O  O18  1  0.105  0.649  0.426  1.0
  O  O19  1  0.022  0.192  0.581  1.0
[/CIF]
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