The crystal structure described by Na2Li4Ti3Al(PO4)6 crystallizes in the triclinic P1 space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a distorted hexagonal planar geometry to one O(11), one O(14), one O(18), one O(21), one O(4), and one O(7) atom. In the second Na site, Na(2) is bonded in a 6-coordinate geometry to one O(16), one O(17), one O(20), one O(5), one O(8), and one O(9) atom. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to one O(14), one O(19), one O(24), one O(4), one O(8), and one O(9) atom. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one O(1), one O(11), one O(16), one O(21), and one O(6) atom. In the third Li site, Li(3) is bonded in a 5-coordinate geometry to one O(13), one O(18), one O(2), one O(20), and one O(21) atom. In the fourth Li site, Li(4) is bonded in a 5-coordinate geometry to one O(11), one O(15), one O(17), one O(18), and one O(3) atom. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(22), one O(23), one O(24), one O(5), one O(8), and one O(9) atom to form TiO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra, and  a cornercorner with one P(6)O4 tetrahedra. In the second Ti site, Ti(2) is bonded to one O(10), one O(12), one O(14), one O(19), one O(4), and one O(7) atom to form TiO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra, and  a cornercorner with one P(6)O4 tetrahedra. In the third Ti site, Ti(3) is bonded to one O(1), one O(16), one O(17), one O(2), one O(20), and one O(3) atom to form TiO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra, and  a cornercorner with one P(6)O4 tetrahedra. Al(1) is bonded to one O(11), one O(13), one O(15), one O(18), one O(21), and one O(6) atom to form AlO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra, and  a cornercorner with one P(6)O4 tetrahedra. There are six inequivalent P sites. In the first P site, 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  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Ti(3)O6 octahedra, and  a cornercorner with one Al(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-40°. In the second P site, P(2) is bonded to one O(1), one O(13), one O(7), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Ti(3)O6 octahedra, and  a cornercorner with one Al(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-43°. In the third P site, P(3) is bonded to one O(14), one O(15), one O(2), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Ti(3)O6 octahedra, and  a cornercorner with one Al(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-42°. In the fourth P site, P(4) is bonded to one O(10), one O(11), one O(16), and one O(23) atom to form PO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Ti(3)O6 octahedra, and  a cornercorner with one Al(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-39°. In the fifth P site, P(5) is bonded to one O(12), one O(17), one O(18), and one O(24) atom to form PO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Ti(3)O6 octahedra, and  a cornercorner with one Al(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-39°. In the sixth P site, P(6) is bonded to one O(19), one O(20), one O(21), and one O(22) atom to form PO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Ti(3)O6 octahedra, and  a cornercorner with one Al(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-38°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(2), one Ti(3), and one P(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(3), one Ti(3), and one P(3) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(4), one Ti(3), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Li(1), one Ti(2), and one P(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Na(2), one Ti(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Li(2), one Al(1), and one P(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Na(1), one Ti(2), and one P(2) atom. In the eighth O site, O(8) is bonded in a distorted rectangular see-saw-like geometry to one Na(2), one Li(1), one Ti(1), and one P(2) atom. In the ninth O site, O(9) is bonded in a rectangular see-saw-like geometry to one Na(2), one Li(1), one Ti(1), and one P(3) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Ti(2) and one P(4) atom. In the eleventh O site, O(11) is bonded to one Na(1), one Li(2), one Li(4), one Al(1), and one P(4) atom to form distorted face-sharing ONaLi2AlP trigonal bipyramids. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Ti(2) and one P(5) atom. In the thirteenth O site, O(13) is bonded in a distorted bent 150 degrees geometry to one Li(3), one Al(1), and one P(2) atom. In the fourteenth O site, O(14) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Li(1), one Ti(2), and one P(3) atom. In the fifteenth O site, O(15) is bonded in a distorted bent 150 degrees geometry to one Li(4), one Al(1), and one P(3) atom. In the sixteenth O site, O(16) is bonded in a distorted rectangular see-saw-like geometry to one Na(2), one Li(2), one Ti(3), and one P(4) atom. In the seventeenth O site, O(17) is bonded in a 4-coordinate geometry to one Na(2), one Li(4), one Ti(3), and one P(5) atom. In the eighteenth O site, O(18) is bonded to one Na(1), one Li(3), one Li(4), one Al(1), and one P(5) atom to form distorted face-sharing ONaLi2AlP trigonal bipyramids. In the nineteenth O site, O(19) is bonded in a 3-coordinate geometry to one Li(1), one Ti(2), and one P(6) atom. In the twentieth O site, O(20) is bonded in a 4-coordinate geometry to one Na(2), one Li(3), one Ti(3), and one P(6) atom. In the twenty-first O site, O(21) is bonded to one Na(1), one Li(2), one Li(3), one Al(1), and one P(6) atom to form distorted face-sharing ONaLi2AlP trigonal bipyramids. In the twenty-second O site, O(22) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(6) atom. In the twenty-third O site, O(23) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(4) atom. In the twenty-fourth O site, O(24) is bonded in a 3-coordinate geometry to one Li(1), one Ti(1), and one P(5) atom. is represented by the CIF file [CIF]
data_Na2Li4Ti3Al(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.764
_cell_length_b   8.780
_cell_length_c   8.782
_cell_angle_alpha   60.313
_cell_angle_beta   60.127
_cell_angle_gamma   60.188
_symmetry_Int_Tables_number   1
_cell_volume   480.111
_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  0.988  0.991  0.001  1.0
  Na  Na1  1  0.504  0.501  0.509  1.0
  Li  Li2  1  0.747  0.347  0.158  1.0
  Li  Li3  1  0.252  0.658  0.849  1.0
  Li  Li4  1  0.252  0.848  0.241  1.0
  Li  Li5  1  0.252  0.240  0.660  1.0
  Ti  Ti6  1  0.931  0.355  0.363  1.0
  Ti  Ti7  1  0.566  0.139  0.147  1.0
  Ti  Ti8  1  0.054  0.651  0.648  1.0
  Al  Al9  1  0.449  0.850  0.849  1.0
  P  P10  1  0.747  0.460  0.753  1.0
  P  P11  1  0.745  0.747  0.043  1.0
  P  P12  1  0.746  0.042  0.463  1.0
  P  P13  1  0.252  0.960  0.548  1.0
  P  P14  1  0.246  0.241  0.964  1.0
  P  P15  1  0.258  0.544  0.240  1.0
  O  O16  1  0.932  0.703  0.884  1.0
  O  O17  1  0.932  0.886  0.482  1.0
  O  O18  1  0.933  0.485  0.700  1.0
  O  O19  1  0.745  0.284  0.928  1.0
  O  O20  1  0.748  0.436  0.590  1.0
  O  O21  1  0.573  0.629  0.796  1.0
  O  O22  1  0.738  0.907  0.076  1.0
  O  O23  1  0.743  0.569  0.217  1.0
  O  O24  1  0.742  0.231  0.439  1.0
  O  O25  1  0.425  0.988  0.380  1.0
  O  O26  1  0.266  0.929  0.734  1.0
  O  O27  1  0.415  0.212  0.997  1.0
  O  O28  1  0.572  0.799  0.998  1.0
  O  O29  1  0.745  0.072  0.273  1.0
  O  O30  1  0.572  0.002  0.627  1.0
  O  O31  1  0.245  0.771  0.581  1.0
  O  O32  1  0.242  0.403  0.774  1.0
  O  O33  1  0.264  0.070  0.933  1.0
  O  O34  1  0.438  0.377  0.210  1.0
  O  O35  1  0.245  0.581  0.404  1.0
  O  O36  1  0.268  0.729  0.071  1.0
  O  O37  1  0.087  0.513  0.269  1.0
  O  O38  1  0.078  0.127  0.523  1.0
  O  O39  1  0.064  0.275  0.128  1.0
[/CIF]
.
The crystal structure described by Na2Li4Ti3Al(PO4)6 crystallizes in the triclinic P1 space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a distorted hexagonal planar geometry to one O(11), one O(14), one O(18), one O(21), one O(4), and one O(7) atom. In the second Na site, Na(2) is bonded in a 6-coordinate geometry to one O(16), one O(17), one O(20), one O(5), one O(8), and one O(9) atom. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to one O(14), one O(19), one O(24), one O(4), one O(8), and one O(9) atom. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one O(1), one O(11), one O(16), one O(21), and one O(6) atom. In the third Li site, Li(3) is bonded in a 5-coordinate geometry to one O(13), one O(18), one O(2), one O(20), and one O(21) atom. In the fourth Li site, Li(4) is bonded in a 5-coordinate geometry to one O(11), one O(15), one O(17), one O(18), and one O(3) atom. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(22), one O(23), one O(24), one O(5), one O(8), and one O(9) atom to form TiO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra, and  a cornercorner with one P(6)O4 tetrahedra. In the second Ti site, Ti(2) is bonded to one O(10), one O(12), one O(14), one O(19), one O(4), and one O(7) atom to form TiO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra, and  a cornercorner with one P(6)O4 tetrahedra. In the third Ti site, Ti(3) is bonded to one O(1), one O(16), one O(17), one O(2), one O(20), and one O(3) atom to form TiO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra, and  a cornercorner with one P(6)O4 tetrahedra. Al(1) is bonded to one O(11), one O(13), one O(15), one O(18), one O(21), and one O(6) atom to form AlO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra, and  a cornercorner with one P(6)O4 tetrahedra. There are six inequivalent P sites. In the first P site, 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  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Ti(3)O6 octahedra, and  a cornercorner with one Al(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-40°. In the second P site, P(2) is bonded to one O(1), one O(13), one O(7), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Ti(3)O6 octahedra, and  a cornercorner with one Al(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-43°. In the third P site, P(3) is bonded to one O(14), one O(15), one O(2), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Ti(3)O6 octahedra, and  a cornercorner with one Al(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-42°. In the fourth P site, P(4) is bonded to one O(10), one O(11), one O(16), and one O(23) atom to form PO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Ti(3)O6 octahedra, and  a cornercorner with one Al(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-39°. In the fifth P site, P(5) is bonded to one O(12), one O(17), one O(18), and one O(24) atom to form PO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Ti(3)O6 octahedra, and  a cornercorner with one Al(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-39°. In the sixth P site, P(6) is bonded to one O(19), one O(20), one O(21), and one O(22) atom to form PO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Ti(3)O6 octahedra, and  a cornercorner with one Al(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-38°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(2), one Ti(3), and one P(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(3), one Ti(3), and one P(3) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(4), one Ti(3), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Li(1), one Ti(2), and one P(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Na(2), one Ti(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Li(2), one Al(1), and one P(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Na(1), one Ti(2), and one P(2) atom. In the eighth O site, O(8) is bonded in a distorted rectangular see-saw-like geometry to one Na(2), one Li(1), one Ti(1), and one P(2) atom. In the ninth O site, O(9) is bonded in a rectangular see-saw-like geometry to one Na(2), one Li(1), one Ti(1), and one P(3) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Ti(2) and one P(4) atom. In the eleventh O site, O(11) is bonded to one Na(1), one Li(2), one Li(4), one Al(1), and one P(4) atom to form distorted face-sharing ONaLi2AlP trigonal bipyramids. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Ti(2) and one P(5) atom. In the thirteenth O site, O(13) is bonded in a distorted bent 150 degrees geometry to one Li(3), one Al(1), and one P(2) atom. In the fourteenth O site, O(14) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Li(1), one Ti(2), and one P(3) atom. In the fifteenth O site, O(15) is bonded in a distorted bent 150 degrees geometry to one Li(4), one Al(1), and one P(3) atom. In the sixteenth O site, O(16) is bonded in a distorted rectangular see-saw-like geometry to one Na(2), one Li(2), one Ti(3), and one P(4) atom. In the seventeenth O site, O(17) is bonded in a 4-coordinate geometry to one Na(2), one Li(4), one Ti(3), and one P(5) atom. In the eighteenth O site, O(18) is bonded to one Na(1), one Li(3), one Li(4), one Al(1), and one P(5) atom to form distorted face-sharing ONaLi2AlP trigonal bipyramids. In the nineteenth O site, O(19) is bonded in a 3-coordinate geometry to one Li(1), one Ti(2), and one P(6) atom. In the twentieth O site, O(20) is bonded in a 4-coordinate geometry to one Na(2), one Li(3), one Ti(3), and one P(6) atom. In the twenty-first O site, O(21) is bonded to one Na(1), one Li(2), one Li(3), one Al(1), and one P(6) atom to form distorted face-sharing ONaLi2AlP trigonal bipyramids. In the twenty-second O site, O(22) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(6) atom. In the twenty-third O site, O(23) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(4) atom. In the twenty-fourth O site, O(24) is bonded in a 3-coordinate geometry to one Li(1), one Ti(1), and one P(5) atom. is represented by the CIF file [CIF]
data_Na2Li4Ti3Al(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.764
_cell_length_b   8.780
_cell_length_c   8.782
_cell_angle_alpha   60.313
_cell_angle_beta   60.127
_cell_angle_gamma   60.188
_symmetry_Int_Tables_number   1
_cell_volume   480.111
_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  0.988  0.991  0.001  1.0
  Na  Na1  1  0.504  0.501  0.509  1.0
  Li  Li2  1  0.747  0.347  0.158  1.0
  Li  Li3  1  0.252  0.658  0.849  1.0
  Li  Li4  1  0.252  0.848  0.241  1.0
  Li  Li5  1  0.252  0.240  0.660  1.0
  Ti  Ti6  1  0.931  0.355  0.363  1.0
  Ti  Ti7  1  0.566  0.139  0.147  1.0
  Ti  Ti8  1  0.054  0.651  0.648  1.0
  Al  Al9  1  0.449  0.850  0.849  1.0
  P  P10  1  0.747  0.460  0.753  1.0
  P  P11  1  0.745  0.747  0.043  1.0
  P  P12  1  0.746  0.042  0.463  1.0
  P  P13  1  0.252  0.960  0.548  1.0
  P  P14  1  0.246  0.241  0.964  1.0
  P  P15  1  0.258  0.544  0.240  1.0
  O  O16  1  0.932  0.703  0.884  1.0
  O  O17  1  0.932  0.886  0.482  1.0
  O  O18  1  0.933  0.485  0.700  1.0
  O  O19  1  0.745  0.284  0.928  1.0
  O  O20  1  0.748  0.436  0.590  1.0
  O  O21  1  0.573  0.629  0.796  1.0
  O  O22  1  0.738  0.907  0.076  1.0
  O  O23  1  0.743  0.569  0.217  1.0
  O  O24  1  0.742  0.231  0.439  1.0
  O  O25  1  0.425  0.988  0.380  1.0
  O  O26  1  0.266  0.929  0.734  1.0
  O  O27  1  0.415  0.212  0.997  1.0
  O  O28  1  0.572  0.799  0.998  1.0
  O  O29  1  0.745  0.072  0.273  1.0
  O  O30  1  0.572  0.002  0.627  1.0
  O  O31  1  0.245  0.771  0.581  1.0
  O  O32  1  0.242  0.403  0.774  1.0
  O  O33  1  0.264  0.070  0.933  1.0
  O  O34  1  0.438  0.377  0.210  1.0
  O  O35  1  0.245  0.581  0.404  1.0
  O  O36  1  0.268  0.729  0.071  1.0
  O  O37  1  0.087  0.513  0.269  1.0
  O  O38  1  0.078  0.127  0.523  1.0
  O  O39  1  0.064  0.275  0.128  1.0
[/CIF]
.