The structure described by NaLi3Ti2Al2(PO4)6 crystallizes in the triclinic P1 space group. Na(1) is bonded in a distorted hexagonal planar geometry to one O(1), one O(16), one O(22), one O(24), one O(3), and one O(9) atom. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to one O(10), one O(22), one O(4), one O(6), one O(7), and one O(9) atom. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to one O(1), one O(10), one O(11), one O(17), one O(22), and one O(23) atom. In the third Li site, Li(3) is bonded in a 6-coordinate geometry to one O(10), one O(15), one O(17), one O(21), one O(4), and one O(8) atom. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(14), one O(15), one O(19), one O(20), one O(21), and one O(8) 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(13), one O(16), one O(18), one O(2), one O(24), 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. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to one O(1), one O(12), one O(22), one O(23), one O(7), and one O(9) 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. In the second Al site, Al(2) is bonded to one O(10), one O(11), one O(17), one O(4), one O(5), 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(1), one O(19), one O(2), and one O(4) 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 Al(1)O6 octahedra, and  a cornercorner with one Al(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-39°. In the second P site, P(2) is bonded to one O(3), one O(5), 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 Al(1)O6 octahedra, and  a cornercorner with one Al(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-40°. In the third P site, P(3) is bonded to one O(10), one O(13), one O(14), 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 Al(1)O6 octahedra, and  a cornercorner with one Al(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-40°. In the fourth P site, P(4) is bonded to one O(11), one O(12), one O(15), and one O(16) 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 Al(1)O6 octahedra, and  a cornercorner with one Al(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-41°. In the fifth P site, P(5) is bonded to one O(17), one O(18), one O(20), 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 Al(1)O6 octahedra, and  a cornercorner with one Al(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-40°. In the sixth P site, P(6) is bonded to one O(21), one O(23), one O(24), 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 Al(1)O6 octahedra, and  a cornercorner with one Al(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-38°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Na(1), one Li(2), one Al(1), and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Ti(2) and one P(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Na(1), one Ti(2), and one P(2) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(3), one Al(2), and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Al(2) and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Li(1), one Al(2), and one P(6) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Li(1), one Al(1), and one P(2) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Li(3), one Ti(1), and one P(2) atom. In the ninth O site, O(9) is bonded to one Na(1), one Li(1), one Al(1), and one P(3) atom to form distorted face-sharing ONaLiAlP trigonal pyramids. In the tenth O site, O(10) is bonded in a 5-coordinate geometry to one Li(1), one Li(2), one Li(3), one Al(2), and one P(3) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Li(2), one Al(2), and one P(4) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Al(1) and one P(4) atom. In the thirteenth O site, O(13) is bonded in a bent 150 degrees geometry to one Ti(2) and one P(3) atom. In the fourteenth O site, O(14) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(3) atom. In the fifteenth O site, O(15) is bonded in a 3-coordinate geometry to one Li(3), one Ti(1), and one P(4) atom. In the sixteenth O site, O(16) is bonded in a 3-coordinate geometry to one Na(1), one Ti(2), and one P(4) atom. In the seventeenth O site, O(17) is bonded to one Li(2), one Li(3), one Al(2), and one P(5) atom to form distorted edge-sharing OLi2AlP trigonal pyramids. In the eighteenth O site, O(18) is bonded in a bent 150 degrees geometry to one Ti(2) and one P(5) atom. In the nineteenth O site, O(19) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(1) atom. In the twentieth O site, O(20) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(5) atom. In the twenty-first O site, O(21) is bonded in a 3-coordinate geometry to one Li(3), one Ti(1), and one P(6) atom. In the twenty-second O site, O(22) is bonded to one Na(1), one Li(1), one Li(2), one Al(1), and one P(5) atom to form distorted ONaLi2AlP trigonal bipyramids that share  an edgeedge with one O(17)Li2AlP trigonal pyramid and  a faceface with one O(9)NaLiAlP trigonal pyramid. In the twenty-third O site, O(23) is bonded in a 3-coordinate geometry to one Li(2), one Al(1), and one P(6) atom. In the twenty-fourth O site, O(24) is bonded in a 3-coordinate geometry to one Na(1), one Ti(2), and one P(6) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaLi3Ti2Al2(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.554
_cell_length_b   8.565
_cell_length_c   8.592
_cell_angle_alpha   60.684
_cell_angle_beta   60.186
_cell_angle_gamma   60.059
_symmetry_Int_Tables_number   1
_cell_volume   448.208
_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  0.002  0.979  0.001  1.0
  Li  Li1  1  0.746  0.362  0.740  1.0
  Li  Li2  1  0.355  0.144  0.749  1.0
  Li  Li3  1  0.484  0.527  0.489  1.0
  Ti  Ti4  1  0.641  0.641  0.078  1.0
  Ti  Ti5  1  0.861  0.858  0.423  1.0
  Al  Al6  1  0.144  0.145  0.562  1.0
  Al  Al7  1  0.351  0.355  0.937  1.0
  P  P8  1  0.457  0.749  0.749  1.0
  P  P9  1  0.962  0.528  0.258  1.0
  P  P10  1  0.750  0.042  0.752  1.0
  P  P11  1  0.251  0.968  0.246  1.0
  P  P12  1  0.045  0.459  0.748  1.0
  P  P13  1  0.532  0.251  0.251  1.0
  O  O14  1  0.277  0.927  0.738  1.0
  O  O15  1  0.635  0.781  0.575  1.0
  O  O16  1  0.942  0.720  0.256  1.0
  O  O17  1  0.442  0.572  0.756  1.0
  O  O18  1  0.129  0.488  0.081  1.0
  O  O19  1  0.506  0.298  0.067  1.0
  O  O20  1  0.982  0.373  0.446  1.0
  O  O21  1  0.769  0.554  0.256  1.0
  O  O22  1  0.914  0.080  0.740  1.0
  O  O23  1  0.576  0.231  0.755  1.0
  O  O24  1  0.305  0.122  0.055  1.0
  O  O25  1  0.203  0.012  0.419  1.0
  O  O26  1  0.785  0.006  0.576  1.0
  O  O27  1  0.713  0.871  0.929  1.0
  O  O28  1  0.419  0.773  0.254  1.0
  O  O29  1  0.081  0.943  0.251  1.0
  O  O30  1  0.239  0.422  0.755  1.0
  O  O31  1  0.013  0.631  0.573  1.0
  O  O32  1  0.491  0.713  0.927  1.0
  O  O33  1  0.871  0.494  0.926  1.0
  O  O34  1  0.555  0.421  0.251  1.0
  O  O35  1  0.062  0.272  0.743  1.0
  O  O36  1  0.367  0.207  0.434  1.0
  O  O37  1  0.722  0.080  0.255  1.0
[/CIF]
.
The structure described by NaLi3Ti2Al2(PO4)6 crystallizes in the triclinic P1 space group. Na(1) is bonded in a distorted hexagonal planar geometry to one O(1), one O(16), one O(22), one O(24), one O(3), and one O(9) atom. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to one O(10), one O(22), one O(4), one O(6), one O(7), and one O(9) atom. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to one O(1), one O(10), one O(11), one O(17), one O(22), and one O(23) atom. In the third Li site, Li(3) is bonded in a 6-coordinate geometry to one O(10), one O(15), one O(17), one O(21), one O(4), and one O(8) atom. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(14), one O(15), one O(19), one O(20), one O(21), and one O(8) 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(13), one O(16), one O(18), one O(2), one O(24), 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. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to one O(1), one O(12), one O(22), one O(23), one O(7), and one O(9) 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. In the second Al site, Al(2) is bonded to one O(10), one O(11), one O(17), one O(4), one O(5), 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(1), one O(19), one O(2), and one O(4) 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 Al(1)O6 octahedra, and  a cornercorner with one Al(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-39°. In the second P site, P(2) is bonded to one O(3), one O(5), 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 Al(1)O6 octahedra, and  a cornercorner with one Al(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-40°. In the third P site, P(3) is bonded to one O(10), one O(13), one O(14), 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 Al(1)O6 octahedra, and  a cornercorner with one Al(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-40°. In the fourth P site, P(4) is bonded to one O(11), one O(12), one O(15), and one O(16) 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 Al(1)O6 octahedra, and  a cornercorner with one Al(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-41°. In the fifth P site, P(5) is bonded to one O(17), one O(18), one O(20), 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 Al(1)O6 octahedra, and  a cornercorner with one Al(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-40°. In the sixth P site, P(6) is bonded to one O(21), one O(23), one O(24), 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 Al(1)O6 octahedra, and  a cornercorner with one Al(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-38°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Na(1), one Li(2), one Al(1), and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Ti(2) and one P(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Na(1), one Ti(2), and one P(2) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(3), one Al(2), and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Al(2) and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Li(1), one Al(2), and one P(6) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Li(1), one Al(1), and one P(2) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Li(3), one Ti(1), and one P(2) atom. In the ninth O site, O(9) is bonded to one Na(1), one Li(1), one Al(1), and one P(3) atom to form distorted face-sharing ONaLiAlP trigonal pyramids. In the tenth O site, O(10) is bonded in a 5-coordinate geometry to one Li(1), one Li(2), one Li(3), one Al(2), and one P(3) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Li(2), one Al(2), and one P(4) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Al(1) and one P(4) atom. In the thirteenth O site, O(13) is bonded in a bent 150 degrees geometry to one Ti(2) and one P(3) atom. In the fourteenth O site, O(14) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(3) atom. In the fifteenth O site, O(15) is bonded in a 3-coordinate geometry to one Li(3), one Ti(1), and one P(4) atom. In the sixteenth O site, O(16) is bonded in a 3-coordinate geometry to one Na(1), one Ti(2), and one P(4) atom. In the seventeenth O site, O(17) is bonded to one Li(2), one Li(3), one Al(2), and one P(5) atom to form distorted edge-sharing OLi2AlP trigonal pyramids. In the eighteenth O site, O(18) is bonded in a bent 150 degrees geometry to one Ti(2) and one P(5) atom. In the nineteenth O site, O(19) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(1) atom. In the twentieth O site, O(20) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(5) atom. In the twenty-first O site, O(21) is bonded in a 3-coordinate geometry to one Li(3), one Ti(1), and one P(6) atom. In the twenty-second O site, O(22) is bonded to one Na(1), one Li(1), one Li(2), one Al(1), and one P(5) atom to form distorted ONaLi2AlP trigonal bipyramids that share  an edgeedge with one O(17)Li2AlP trigonal pyramid and  a faceface with one O(9)NaLiAlP trigonal pyramid. In the twenty-third O site, O(23) is bonded in a 3-coordinate geometry to one Li(2), one Al(1), and one P(6) atom. In the twenty-fourth O site, O(24) is bonded in a 3-coordinate geometry to one Na(1), one Ti(2), and one P(6) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaLi3Ti2Al2(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.554
_cell_length_b   8.565
_cell_length_c   8.592
_cell_angle_alpha   60.684
_cell_angle_beta   60.186
_cell_angle_gamma   60.059
_symmetry_Int_Tables_number   1
_cell_volume   448.208
_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  0.002  0.979  0.001  1.0
  Li  Li1  1  0.746  0.362  0.740  1.0
  Li  Li2  1  0.355  0.144  0.749  1.0
  Li  Li3  1  0.484  0.527  0.489  1.0
  Ti  Ti4  1  0.641  0.641  0.078  1.0
  Ti  Ti5  1  0.861  0.858  0.423  1.0
  Al  Al6  1  0.144  0.145  0.562  1.0
  Al  Al7  1  0.351  0.355  0.937  1.0
  P  P8  1  0.457  0.749  0.749  1.0
  P  P9  1  0.962  0.528  0.258  1.0
  P  P10  1  0.750  0.042  0.752  1.0
  P  P11  1  0.251  0.968  0.246  1.0
  P  P12  1  0.045  0.459  0.748  1.0
  P  P13  1  0.532  0.251  0.251  1.0
  O  O14  1  0.277  0.927  0.738  1.0
  O  O15  1  0.635  0.781  0.575  1.0
  O  O16  1  0.942  0.720  0.256  1.0
  O  O17  1  0.442  0.572  0.756  1.0
  O  O18  1  0.129  0.488  0.081  1.0
  O  O19  1  0.506  0.298  0.067  1.0
  O  O20  1  0.982  0.373  0.446  1.0
  O  O21  1  0.769  0.554  0.256  1.0
  O  O22  1  0.914  0.080  0.740  1.0
  O  O23  1  0.576  0.231  0.755  1.0
  O  O24  1  0.305  0.122  0.055  1.0
  O  O25  1  0.203  0.012  0.419  1.0
  O  O26  1  0.785  0.006  0.576  1.0
  O  O27  1  0.713  0.871  0.929  1.0
  O  O28  1  0.419  0.773  0.254  1.0
  O  O29  1  0.081  0.943  0.251  1.0
  O  O30  1  0.239  0.422  0.755  1.0
  O  O31  1  0.013  0.631  0.573  1.0
  O  O32  1  0.491  0.713  0.927  1.0
  O  O33  1  0.871  0.494  0.926  1.0
  O  O34  1  0.555  0.421  0.251  1.0
  O  O35  1  0.062  0.272  0.743  1.0
  O  O36  1  0.367  0.207  0.434  1.0
  O  O37  1  0.722  0.080  0.255  1.0
[/CIF]
.