The structure described by NaLi3V4O12 is Esseneite-like structured and crystallizes in the monoclinic C2 space group. Na(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(4), and two equivalent O(6) atoms. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), 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, and edges with two equivalent Li(2)O6 octahedra. In the second Li site, Li(2) is bonded to two equivalent O(2), two equivalent O(5), and two equivalent O(6) atoms to form LiO6 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. In the third Li site, Li(3) is bonded in a 6-coordinate geometry to two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(3), one O(4), and one O(5) atom to form VO4 tetrahedra that share  a cornercorner with one Li(2)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 31-64°. In the second V site, V(2) is bonded to one O(2), one O(3), 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 Li(2)O6 octahedra, and corners with two equivalent V(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 33-60°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Na(1), one Li(1), and one V(1) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Li(2), one Li(3), and one V(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(3), one V(1), and one V(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to one Na(1), one V(1), and one V(2) atom. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), one Li(3), and one V(1) atom. In the sixth O site, O(6) is bonded to one Na(1), one Li(1), one Li(2), and one V(2) atom to form a mixture of distorted corner and edge-sharing ONaLi2V tetrahedra. is represented by the CIF card [CIF]
data_NaLi3V4O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.843
_cell_length_b   6.843
_cell_length_c   5.923
_cell_angle_alpha   75.014
_cell_angle_beta   75.014
_cell_angle_gamma   82.151
_symmetry_Int_Tables_number   1
_cell_volume   258.077
_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  0.713  0.287  0.000  1.0
  Li  Li1  1  0.917  0.083  0.500  1.0
  Li  Li2  1  0.086  0.914  0.000  1.0
  Li  Li3  1  0.273  0.727  0.500  1.0
  V  V4  1  0.807  0.620  0.501  1.0
  V  V5  1  0.380  0.193  0.499  1.0
  V  V6  1  0.197  0.383  0.996  1.0
  V  V7  1  0.617  0.803  0.004  1.0
  O  O8  1  0.908  0.380  0.545  1.0
  O  O9  1  0.620  0.092  0.455  1.0
  O  O10  1  0.088  0.620  0.956  1.0
  O  O11  1  0.380  0.912  0.044  1.0
  O  O12  1  0.632  0.655  0.304  1.0
  O  O13  1  0.345  0.368  0.696  1.0
  O  O14  1  0.362  0.347  0.203  1.0
  O  O15  1  0.653  0.638  0.797  1.0
  O  O16  1  0.995  0.781  0.407  1.0
  O  O17  1  0.219  0.005  0.593  1.0
  O  O18  1  0.021  0.211  0.099  1.0
  O  O19  1  0.789  0.979  0.901  1.0
[/CIF]
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The structure described by NaLi3V4O12 is Esseneite-like structured and crystallizes in the monoclinic C2 space group. Na(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(4), and two equivalent O(6) atoms. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), 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, and edges with two equivalent Li(2)O6 octahedra. In the second Li site, Li(2) is bonded to two equivalent O(2), two equivalent O(5), and two equivalent O(6) atoms to form LiO6 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. In the third Li site, Li(3) is bonded in a 6-coordinate geometry to two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(3), one O(4), and one O(5) atom to form VO4 tetrahedra that share  a cornercorner with one Li(2)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 31-64°. In the second V site, V(2) is bonded to one O(2), one O(3), 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 Li(2)O6 octahedra, and corners with two equivalent V(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 33-60°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Na(1), one Li(1), and one V(1) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Li(2), one Li(3), and one V(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(3), one V(1), and one V(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to one Na(1), one V(1), and one V(2) atom. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), one Li(3), and one V(1) atom. In the sixth O site, O(6) is bonded to one Na(1), one Li(1), one Li(2), and one V(2) atom to form a mixture of distorted corner and edge-sharing ONaLi2V tetrahedra. is represented by the CIF card [CIF]
data_NaLi3V4O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.843
_cell_length_b   6.843
_cell_length_c   5.923
_cell_angle_alpha   75.014
_cell_angle_beta   75.014
_cell_angle_gamma   82.151
_symmetry_Int_Tables_number   1
_cell_volume   258.077
_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  0.713  0.287  0.000  1.0
  Li  Li1  1  0.917  0.083  0.500  1.0
  Li  Li2  1  0.086  0.914  0.000  1.0
  Li  Li3  1  0.273  0.727  0.500  1.0
  V  V4  1  0.807  0.620  0.501  1.0
  V  V5  1  0.380  0.193  0.499  1.0
  V  V6  1  0.197  0.383  0.996  1.0
  V  V7  1  0.617  0.803  0.004  1.0
  O  O8  1  0.908  0.380  0.545  1.0
  O  O9  1  0.620  0.092  0.455  1.0
  O  O10  1  0.088  0.620  0.956  1.0
  O  O11  1  0.380  0.912  0.044  1.0
  O  O12  1  0.632  0.655  0.304  1.0
  O  O13  1  0.345  0.368  0.696  1.0
  O  O14  1  0.362  0.347  0.203  1.0
  O  O15  1  0.653  0.638  0.797  1.0
  O  O16  1  0.995  0.781  0.407  1.0
  O  O17  1  0.219  0.005  0.593  1.0
  O  O18  1  0.021  0.211  0.099  1.0
  O  O19  1  0.789  0.979  0.901  1.0
[/CIF]
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