The material structure described by Na2LiVPO6 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), and two equivalent O(6) atoms. In the second Na site, Na(2) is bonded in a 6-coordinate geometry to one O(3), one O(4), one O(5), one O(6), and two equivalent O(1) atoms. Li(1) is bonded to one O(2), one O(3), one O(5), and one O(6) atom to form distorted LiO4 trigonal pyramids that share corners with three equivalent P(1)O4 tetrahedra. V(1) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(4), and one O(5) atom. P(1) is bonded to one O(3), one O(4), one O(5), and one O(6) atom to form PO4 tetrahedra that share corners with three equivalent Li(1)O4 trigonal pyramids. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Na(1), two equivalent Na(2), and one V(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Na(1), one Li(1), and one V(1) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to one Na(1), one Na(2), one Li(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted tetrahedral geometry to one Na(1), one Na(2), one V(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Na(2), one Li(1), one V(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Na(2), two equivalent Na(1), one Li(1), and one P(1) atom. is represented by the CIF card [CIF]
data_Na2LiVPO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.592
_cell_length_b   5.971
_cell_length_c   8.116
_cell_angle_alpha   66.610
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   560.083
_cell_formula_units_Z   4
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  0.908  0.705  0.432  1.0
  Na  Na1  1  0.408  0.295  0.068  1.0
  Na  Na2  1  0.664  0.644  0.547  1.0
  Na  Na3  1  0.164  0.356  0.953  1.0
  Na  Na4  1  0.836  0.644  0.047  1.0
  Na  Na5  1  0.336  0.356  0.453  1.0
  Na  Na6  1  0.592  0.705  0.932  1.0
  Na  Na7  1  0.092  0.295  0.568  1.0
  Li  Li8  1  0.476  0.800  0.249  1.0
  Li  Li9  1  0.976  0.200  0.251  1.0
  Li  Li10  1  0.024  0.800  0.749  1.0
  Li  Li11  1  0.524  0.200  0.751  1.0
  V  V12  1  0.216  0.914  0.396  1.0
  V  V13  1  0.716  0.086  0.104  1.0
  V  V14  1  0.284  0.914  0.896  1.0
  V  V15  1  0.784  0.086  0.604  1.0
  P  P16  1  0.904  0.276  0.818  1.0
  P  P17  1  0.596  0.276  0.318  1.0
  P  P18  1  0.404  0.724  0.682  1.0
  P  P19  1  0.096  0.724  0.182  1.0
  O  O20  1  0.763  0.808  0.248  1.0
  O  O21  1  0.623  0.083  0.947  1.0
  O  O22  1  0.064  0.978  0.176  1.0
  O  O23  1  0.816  0.372  0.665  1.0
  O  O24  1  0.564  0.022  0.324  1.0
  O  O25  1  0.853  0.262  0.997  1.0
  O  O26  1  0.996  0.460  0.766  1.0
  O  O27  1  0.263  0.192  0.252  1.0
  O  O28  1  0.877  0.083  0.447  1.0
  O  O29  1  0.496  0.540  0.734  1.0
  O  O30  1  0.353  0.738  0.503  1.0
  O  O31  1  0.684  0.372  0.165  1.0
  O  O32  1  0.316  0.628  0.835  1.0
  O  O33  1  0.647  0.262  0.497  1.0
  O  O34  1  0.504  0.460  0.266  1.0
  O  O35  1  0.123  0.917  0.553  1.0
  O  O36  1  0.737  0.808  0.748  1.0
  O  O37  1  0.004  0.540  0.234  1.0
  O  O38  1  0.147  0.738  0.003  1.0
  O  O39  1  0.436  0.978  0.676  1.0
  O  O40  1  0.184  0.628  0.335  1.0
  O  O41  1  0.936  0.022  0.824  1.0
  O  O42  1  0.377  0.917  0.053  1.0
  O  O43  1  0.237  0.192  0.752  1.0
[/CIF]
.
The material structure described by Na2LiVPO6 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), and two equivalent O(6) atoms. In the second Na site, Na(2) is bonded in a 6-coordinate geometry to one O(3), one O(4), one O(5), one O(6), and two equivalent O(1) atoms. Li(1) is bonded to one O(2), one O(3), one O(5), and one O(6) atom to form distorted LiO4 trigonal pyramids that share corners with three equivalent P(1)O4 tetrahedra. V(1) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(4), and one O(5) atom. P(1) is bonded to one O(3), one O(4), one O(5), and one O(6) atom to form PO4 tetrahedra that share corners with three equivalent Li(1)O4 trigonal pyramids. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Na(1), two equivalent Na(2), and one V(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Na(1), one Li(1), and one V(1) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to one Na(1), one Na(2), one Li(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted tetrahedral geometry to one Na(1), one Na(2), one V(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Na(2), one Li(1), one V(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Na(2), two equivalent Na(1), one Li(1), and one P(1) atom. is represented by the CIF card [CIF]
data_Na2LiVPO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.592
_cell_length_b   5.971
_cell_length_c   8.116
_cell_angle_alpha   66.610
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   560.083
_cell_formula_units_Z   4
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  0.908  0.705  0.432  1.0
  Na  Na1  1  0.408  0.295  0.068  1.0
  Na  Na2  1  0.664  0.644  0.547  1.0
  Na  Na3  1  0.164  0.356  0.953  1.0
  Na  Na4  1  0.836  0.644  0.047  1.0
  Na  Na5  1  0.336  0.356  0.453  1.0
  Na  Na6  1  0.592  0.705  0.932  1.0
  Na  Na7  1  0.092  0.295  0.568  1.0
  Li  Li8  1  0.476  0.800  0.249  1.0
  Li  Li9  1  0.976  0.200  0.251  1.0
  Li  Li10  1  0.024  0.800  0.749  1.0
  Li  Li11  1  0.524  0.200  0.751  1.0
  V  V12  1  0.216  0.914  0.396  1.0
  V  V13  1  0.716  0.086  0.104  1.0
  V  V14  1  0.284  0.914  0.896  1.0
  V  V15  1  0.784  0.086  0.604  1.0
  P  P16  1  0.904  0.276  0.818  1.0
  P  P17  1  0.596  0.276  0.318  1.0
  P  P18  1  0.404  0.724  0.682  1.0
  P  P19  1  0.096  0.724  0.182  1.0
  O  O20  1  0.763  0.808  0.248  1.0
  O  O21  1  0.623  0.083  0.947  1.0
  O  O22  1  0.064  0.978  0.176  1.0
  O  O23  1  0.816  0.372  0.665  1.0
  O  O24  1  0.564  0.022  0.324  1.0
  O  O25  1  0.853  0.262  0.997  1.0
  O  O26  1  0.996  0.460  0.766  1.0
  O  O27  1  0.263  0.192  0.252  1.0
  O  O28  1  0.877  0.083  0.447  1.0
  O  O29  1  0.496  0.540  0.734  1.0
  O  O30  1  0.353  0.738  0.503  1.0
  O  O31  1  0.684  0.372  0.165  1.0
  O  O32  1  0.316  0.628  0.835  1.0
  O  O33  1  0.647  0.262  0.497  1.0
  O  O34  1  0.504  0.460  0.266  1.0
  O  O35  1  0.123  0.917  0.553  1.0
  O  O36  1  0.737  0.808  0.748  1.0
  O  O37  1  0.004  0.540  0.234  1.0
  O  O38  1  0.147  0.738  0.003  1.0
  O  O39  1  0.436  0.978  0.676  1.0
  O  O40  1  0.184  0.628  0.335  1.0
  O  O41  1  0.936  0.022  0.824  1.0
  O  O42  1  0.377  0.917  0.053  1.0
  O  O43  1  0.237  0.192  0.752  1.0
[/CIF]
.