The material described by Na3LiV4O12 crystallizes in the monoclinic C2 space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms. In the second Na site, Na(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(6) atoms to form distorted NaO6 pentagonal pyramids that share corners with four equivalent V(2)O4 tetrahedra,  an edgeedge with one Na(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, and edges with two equivalent V(1)O4 tetrahedra. In the third Na site, Na(3) is bonded to two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms to form NaO6 octahedra that share corners with two equivalent V(1)O4 tetrahedra, corners with four equivalent V(2)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, and  an edgeedge with one Na(2)O6 pentagonal pyramid. Li(1) is bonded to two equivalent O(3), two equivalent O(5), and two equivalent O(6) atoms to form LiO6 octahedra that share corners with two equivalent V(2)O4 tetrahedra, corners with four equivalent V(1)O4 tetrahedra, edges with two equivalent Na(3)O6 octahedra, and edges with two equivalent Na(2)O6 pentagonal pyramids. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(2), one O(3), and one O(5) atom to form VO4 tetrahedra that share  a cornercorner with one Na(3)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with two equivalent V(2)O4 tetrahedra, and  an edgeedge with one Na(2)O6 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 33-61°. In the second V site, V(2) is bonded to one O(1), one O(2), one O(4), and one O(6) atom to form VO4 tetrahedra that share  a cornercorner with one Li(1)O6 octahedra, corners with two equivalent Na(3)O6 octahedra, corners with two equivalent Na(2)O6 pentagonal pyramids, and corners with two equivalent V(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 35-63°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Na(1), one V(1), and one V(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Na(2), one V(1), and one V(2) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Na(2), one Li(1), and one V(1) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Na(1), one Na(3), and one V(2) atom. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Na(3), one Li(1), and one V(1) atom. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to one Na(2), one Na(3), one Li(1), and one V(2) atom. is represented by the CIF file [CIF]
data_Na3LiV4O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.925
_cell_length_b   7.092
_cell_length_c   7.092
_cell_angle_alpha   83.264
_cell_angle_beta   75.741
_cell_angle_gamma   75.741
_symmetry_Int_Tables_number   1
_cell_volume   279.398
_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
  Na  Na0  1  0.750  0.711  0.289  1.0
  Na  Na1  1  0.250  0.289  0.711  1.0
  Na  Na2  1  0.250  0.916  0.084  1.0
  Li  Li3  1  0.750  0.090  0.910  1.0
  V  V4  1  0.754  0.616  0.802  1.0
  V  V5  1  0.746  0.198  0.384  1.0
  V  V6  1  0.250  0.379  0.198  1.0
  V  V7  1  0.250  0.802  0.621  1.0
  O  O8  1  0.534  0.644  0.653  1.0
  O  O9  1  0.966  0.347  0.356  1.0
  O  O10  1  0.463  0.359  0.352  1.0
  O  O11  1  0.037  0.648  0.641  1.0
  O  O12  1  0.810  0.387  0.898  1.0
  O  O13  1  0.690  0.102  0.613  1.0
  O  O14  1  0.185  0.605  0.101  1.0
  O  O15  1  0.315  0.899  0.395  1.0
  O  O16  1  0.667  0.781  0.973  1.0
  O  O17  1  0.833  0.027  0.219  1.0
  O  O18  1  0.356  0.221  0.020  1.0
  O  O19  1  0.144  0.980  0.779  1.0
[/CIF]
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The material described by Na3LiV4O12 crystallizes in the monoclinic C2 space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms. In the second Na site, Na(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(6) atoms to form distorted NaO6 pentagonal pyramids that share corners with four equivalent V(2)O4 tetrahedra,  an edgeedge with one Na(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, and edges with two equivalent V(1)O4 tetrahedra. In the third Na site, Na(3) is bonded to two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms to form NaO6 octahedra that share corners with two equivalent V(1)O4 tetrahedra, corners with four equivalent V(2)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, and  an edgeedge with one Na(2)O6 pentagonal pyramid. Li(1) is bonded to two equivalent O(3), two equivalent O(5), and two equivalent O(6) atoms to form LiO6 octahedra that share corners with two equivalent V(2)O4 tetrahedra, corners with four equivalent V(1)O4 tetrahedra, edges with two equivalent Na(3)O6 octahedra, and edges with two equivalent Na(2)O6 pentagonal pyramids. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(2), one O(3), and one O(5) atom to form VO4 tetrahedra that share  a cornercorner with one Na(3)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with two equivalent V(2)O4 tetrahedra, and  an edgeedge with one Na(2)O6 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 33-61°. In the second V site, V(2) is bonded to one O(1), one O(2), one O(4), and one O(6) atom to form VO4 tetrahedra that share  a cornercorner with one Li(1)O6 octahedra, corners with two equivalent Na(3)O6 octahedra, corners with two equivalent Na(2)O6 pentagonal pyramids, and corners with two equivalent V(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 35-63°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Na(1), one V(1), and one V(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Na(2), one V(1), and one V(2) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Na(2), one Li(1), and one V(1) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Na(1), one Na(3), and one V(2) atom. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Na(3), one Li(1), and one V(1) atom. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to one Na(2), one Na(3), one Li(1), and one V(2) atom. is represented by the CIF file [CIF]
data_Na3LiV4O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.925
_cell_length_b   7.092
_cell_length_c   7.092
_cell_angle_alpha   83.264
_cell_angle_beta   75.741
_cell_angle_gamma   75.741
_symmetry_Int_Tables_number   1
_cell_volume   279.398
_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
  Na  Na0  1  0.750  0.711  0.289  1.0
  Na  Na1  1  0.250  0.289  0.711  1.0
  Na  Na2  1  0.250  0.916  0.084  1.0
  Li  Li3  1  0.750  0.090  0.910  1.0
  V  V4  1  0.754  0.616  0.802  1.0
  V  V5  1  0.746  0.198  0.384  1.0
  V  V6  1  0.250  0.379  0.198  1.0
  V  V7  1  0.250  0.802  0.621  1.0
  O  O8  1  0.534  0.644  0.653  1.0
  O  O9  1  0.966  0.347  0.356  1.0
  O  O10  1  0.463  0.359  0.352  1.0
  O  O11  1  0.037  0.648  0.641  1.0
  O  O12  1  0.810  0.387  0.898  1.0
  O  O13  1  0.690  0.102  0.613  1.0
  O  O14  1  0.185  0.605  0.101  1.0
  O  O15  1  0.315  0.899  0.395  1.0
  O  O16  1  0.667  0.781  0.973  1.0
  O  O17  1  0.833  0.027  0.219  1.0
  O  O18  1  0.356  0.221  0.020  1.0
  O  O19  1  0.144  0.980  0.779  1.0
[/CIF]
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