The material described by Na4TaAl3(PO4)6 crystallizes in the triclinic P1 space group. There are four inequivalent Na sites. In the first Na site, Na(1) is bonded in a 8-coordinate geometry to one O(11), one O(17), one O(18), one O(19), one O(2), one O(20), one O(6), and one O(7) atom. In the second Na site, Na(2) is bonded in a 8-coordinate geometry to one O(12), one O(16), one O(18), one O(20), one O(21), one O(3), one O(4), and one O(8) atom. In the third Na site, Na(3) is bonded in a distorted hexagonal planar geometry to one O(13), one O(14), one O(15), one O(19), one O(20), and one O(21) atom. In the fourth Na site, Na(4) is bonded in a distorted hexagonal planar geometry to one O(16), one O(17), one O(18), one O(22), one O(23), and one O(24) atom. Ta(1) is bonded to one O(10), one O(11), one O(12), one O(22), one O(23), and one O(24) atom to form TaO6 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 three inequivalent Al sites. In the first Al site, Al(1) is bonded to one O(1), one O(13), one O(14), one O(15), one O(2), and one O(3) 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(16), one O(17), one O(18), 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. In the third Al site, Al(3) is bonded to one O(19), one O(20), one O(21), one O(7), one O(8), 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. There are six inequivalent P sites. In the first P site, P(1) is bonded to one O(10), one O(18), one O(19), and one O(3) atom to form PO4 tetrahedra that share  a cornercorner with one Ta(1)O6 octahedra,  a cornercorner with one Al(1)O6 octahedra,  a cornercorner with one Al(2)O6 octahedra, and  a cornercorner with one Al(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-38°. In the second P site, P(2) is bonded to one O(1), one O(11), one O(16), and one O(20) atom to form PO4 tetrahedra that share  a cornercorner with one Ta(1)O6 octahedra,  a cornercorner with one Al(1)O6 octahedra,  a cornercorner with one Al(2)O6 octahedra, and  a cornercorner with one Al(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-38°. In the third P site, P(3) is bonded to one O(12), one O(17), one O(2), and one O(21) atom to form PO4 tetrahedra that share  a cornercorner with one Ta(1)O6 octahedra,  a cornercorner with one Al(1)O6 octahedra,  a cornercorner with one Al(2)O6 octahedra, and  a cornercorner with one Al(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-38°. In the fourth P site, P(4) is bonded to one O(14), one O(22), one O(5), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Ta(1)O6 octahedra,  a cornercorner with one Al(1)O6 octahedra,  a cornercorner with one Al(2)O6 octahedra, and  a cornercorner with one Al(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-35°. In the fifth P site, P(5) is bonded to one O(15), one O(23), one O(6), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Ta(1)O6 octahedra,  a cornercorner with one Al(1)O6 octahedra,  a cornercorner with one Al(2)O6 octahedra, and  a cornercorner with one Al(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-35°. In the sixth P site, P(6) is bonded to one O(13), one O(24), one O(4), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Ta(1)O6 octahedra,  a cornercorner with one Al(1)O6 octahedra,  a cornercorner with one Al(2)O6 octahedra, and  a cornercorner with one Al(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-35°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Al(1) and one P(2) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Na(1), one Al(1), and one P(3) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Na(2), one Al(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Na(2), one Al(2), and one P(6) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Al(2) and one P(4) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Na(1), one Al(2), and one P(5) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Na(1), one Al(3), and one P(4) atom. In the eighth O site, O(8) is bonded in a distorted bent 150 degrees geometry to one Na(2), one Al(3), and one P(5) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Al(3) and one P(6) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Ta(1) and one P(1) atom. In the eleventh O site, O(11) is bonded in a distorted bent 150 degrees geometry to one Na(1), one Ta(1), and one P(2) atom. In the twelfth O site, O(12) is bonded in a distorted bent 150 degrees geometry to one Na(2), one Ta(1), and one P(3) atom. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one Na(3), one Al(1), and one P(6) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one Na(3), one Al(1), and one P(4) atom. In the fifteenth O site, O(15) is bonded in a 3-coordinate geometry to one Na(3), one Al(1), and one P(5) atom. In the sixteenth O site, O(16) is bonded in a distorted rectangular see-saw-like geometry to one Na(2), one Na(4), one Al(2), and one P(2) atom. In the seventeenth O site, O(17) is bonded in a rectangular see-saw-like geometry to one Na(1), one Na(4), one Al(2), and one P(3) atom. In the eighteenth O site, O(18) is bonded to one Na(1), one Na(2), one Na(4), one Al(2), and one P(1) atom to form distorted corner-sharing ONa3AlP trigonal bipyramids. In the nineteenth O site, O(19) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Na(3), one Al(3), and one P(1) atom. In the twentieth O site, O(20) is bonded to one Na(1), one Na(2), one Na(3), one Al(3), and one P(2) atom to form distorted corner-sharing ONa3AlP trigonal bipyramids. In the twenty-first O site, O(21) is bonded in a distorted rectangular see-saw-like geometry to one Na(2), one Na(3), one Al(3), and one P(3) atom. In the twenty-second O site, O(22) is bonded in a 3-coordinate geometry to one Na(4), one Ta(1), and one P(4) atom. In the twenty-third O site, O(23) is bonded in a 3-coordinate geometry to one Na(4), one Ta(1), and one P(5) atom. In the twenty-fourth O site, O(24) is bonded in a 3-coordinate geometry to one Na(4), one Ta(1), and one P(6) atom. is represented by the CIF card [CIF]
data_Na4TaAl3(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.579
_cell_length_b   8.581
_cell_length_c   8.731
_cell_angle_alpha   60.676
_cell_angle_beta   60.692
_cell_angle_gamma   60.062
_symmetry_Int_Tables_number   1
_cell_volume   459.341
_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  0.388  0.746  0.754  1.0
  Na  Na1  1  0.751  0.111  0.752  1.0
  Na  Na2  1  0.490  0.501  0.492  1.0
  Na  Na3  1  0.006  0.018  0.990  1.0
  Ta  Ta4  1  0.861  0.858  0.422  1.0
  Al  Al5  1  0.644  0.642  0.071  1.0
  Al  Al6  1  0.148  0.153  0.556  1.0
  Al  Al7  1  0.349  0.353  0.940  1.0
  P  P8  1  0.039  0.743  0.761  1.0
  P  P9  1  0.753  0.453  0.759  1.0
  P  P10  1  0.453  0.040  0.758  1.0
  P  P11  1  0.265  0.528  0.242  1.0
  P  P12  1  0.526  0.964  0.247  1.0
  P  P13  1  0.962  0.263  0.250  1.0
  O  O14  1  0.717  0.492  0.927  1.0
  O  O15  1  0.489  0.862  0.924  1.0
  O  O16  1  0.860  0.722  0.925  1.0
  O  O17  1  0.987  0.212  0.435  1.0
  O  O18  1  0.217  0.365  0.417  1.0
  O  O19  1  0.365  0.993  0.427  1.0
  O  O20  1  0.295  0.511  0.062  1.0
  O  O21  1  0.505  0.133  0.070  1.0
  O  O22  1  0.134  0.290  0.080  1.0
  O  O23  1  0.006  0.783  0.581  1.0
  O  O24  1  0.783  0.631  0.582  1.0
  O  O25  1  0.632  0.007  0.581  1.0
  O  O26  1  0.777  0.431  0.238  1.0
  O  O27  1  0.430  0.557  0.233  1.0
  O  O28  1  0.555  0.779  0.235  1.0
  O  O29  1  0.927  0.272  0.736  1.0
  O  O30  1  0.276  0.062  0.733  1.0
  O  O31  1  0.065  0.920  0.740  1.0
  O  O32  1  0.226  0.574  0.767  1.0
  O  O33  1  0.581  0.433  0.763  1.0
  O  O34  1  0.437  0.222  0.767  1.0
  O  O35  1  0.085  0.717  0.258  1.0
  O  O36  1  0.716  0.939  0.261  1.0
  O  O37  1  0.939  0.084  0.262  1.0
[/CIF]
.
The material described by Na4TaAl3(PO4)6 crystallizes in the triclinic P1 space group. There are four inequivalent Na sites. In the first Na site, Na(1) is bonded in a 8-coordinate geometry to one O(11), one O(17), one O(18), one O(19), one O(2), one O(20), one O(6), and one O(7) atom. In the second Na site, Na(2) is bonded in a 8-coordinate geometry to one O(12), one O(16), one O(18), one O(20), one O(21), one O(3), one O(4), and one O(8) atom. In the third Na site, Na(3) is bonded in a distorted hexagonal planar geometry to one O(13), one O(14), one O(15), one O(19), one O(20), and one O(21) atom. In the fourth Na site, Na(4) is bonded in a distorted hexagonal planar geometry to one O(16), one O(17), one O(18), one O(22), one O(23), and one O(24) atom. Ta(1) is bonded to one O(10), one O(11), one O(12), one O(22), one O(23), and one O(24) atom to form TaO6 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 three inequivalent Al sites. In the first Al site, Al(1) is bonded to one O(1), one O(13), one O(14), one O(15), one O(2), and one O(3) 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(16), one O(17), one O(18), 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. In the third Al site, Al(3) is bonded to one O(19), one O(20), one O(21), one O(7), one O(8), 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. There are six inequivalent P sites. In the first P site, P(1) is bonded to one O(10), one O(18), one O(19), and one O(3) atom to form PO4 tetrahedra that share  a cornercorner with one Ta(1)O6 octahedra,  a cornercorner with one Al(1)O6 octahedra,  a cornercorner with one Al(2)O6 octahedra, and  a cornercorner with one Al(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-38°. In the second P site, P(2) is bonded to one O(1), one O(11), one O(16), and one O(20) atom to form PO4 tetrahedra that share  a cornercorner with one Ta(1)O6 octahedra,  a cornercorner with one Al(1)O6 octahedra,  a cornercorner with one Al(2)O6 octahedra, and  a cornercorner with one Al(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-38°. In the third P site, P(3) is bonded to one O(12), one O(17), one O(2), and one O(21) atom to form PO4 tetrahedra that share  a cornercorner with one Ta(1)O6 octahedra,  a cornercorner with one Al(1)O6 octahedra,  a cornercorner with one Al(2)O6 octahedra, and  a cornercorner with one Al(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-38°. In the fourth P site, P(4) is bonded to one O(14), one O(22), one O(5), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Ta(1)O6 octahedra,  a cornercorner with one Al(1)O6 octahedra,  a cornercorner with one Al(2)O6 octahedra, and  a cornercorner with one Al(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-35°. In the fifth P site, P(5) is bonded to one O(15), one O(23), one O(6), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Ta(1)O6 octahedra,  a cornercorner with one Al(1)O6 octahedra,  a cornercorner with one Al(2)O6 octahedra, and  a cornercorner with one Al(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-35°. In the sixth P site, P(6) is bonded to one O(13), one O(24), one O(4), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Ta(1)O6 octahedra,  a cornercorner with one Al(1)O6 octahedra,  a cornercorner with one Al(2)O6 octahedra, and  a cornercorner with one Al(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-35°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Al(1) and one P(2) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Na(1), one Al(1), and one P(3) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Na(2), one Al(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Na(2), one Al(2), and one P(6) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Al(2) and one P(4) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Na(1), one Al(2), and one P(5) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Na(1), one Al(3), and one P(4) atom. In the eighth O site, O(8) is bonded in a distorted bent 150 degrees geometry to one Na(2), one Al(3), and one P(5) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Al(3) and one P(6) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Ta(1) and one P(1) atom. In the eleventh O site, O(11) is bonded in a distorted bent 150 degrees geometry to one Na(1), one Ta(1), and one P(2) atom. In the twelfth O site, O(12) is bonded in a distorted bent 150 degrees geometry to one Na(2), one Ta(1), and one P(3) atom. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one Na(3), one Al(1), and one P(6) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one Na(3), one Al(1), and one P(4) atom. In the fifteenth O site, O(15) is bonded in a 3-coordinate geometry to one Na(3), one Al(1), and one P(5) atom. In the sixteenth O site, O(16) is bonded in a distorted rectangular see-saw-like geometry to one Na(2), one Na(4), one Al(2), and one P(2) atom. In the seventeenth O site, O(17) is bonded in a rectangular see-saw-like geometry to one Na(1), one Na(4), one Al(2), and one P(3) atom. In the eighteenth O site, O(18) is bonded to one Na(1), one Na(2), one Na(4), one Al(2), and one P(1) atom to form distorted corner-sharing ONa3AlP trigonal bipyramids. In the nineteenth O site, O(19) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Na(3), one Al(3), and one P(1) atom. In the twentieth O site, O(20) is bonded to one Na(1), one Na(2), one Na(3), one Al(3), and one P(2) atom to form distorted corner-sharing ONa3AlP trigonal bipyramids. In the twenty-first O site, O(21) is bonded in a distorted rectangular see-saw-like geometry to one Na(2), one Na(3), one Al(3), and one P(3) atom. In the twenty-second O site, O(22) is bonded in a 3-coordinate geometry to one Na(4), one Ta(1), and one P(4) atom. In the twenty-third O site, O(23) is bonded in a 3-coordinate geometry to one Na(4), one Ta(1), and one P(5) atom. In the twenty-fourth O site, O(24) is bonded in a 3-coordinate geometry to one Na(4), one Ta(1), and one P(6) atom. is represented by the CIF card [CIF]
data_Na4TaAl3(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.579
_cell_length_b   8.581
_cell_length_c   8.731
_cell_angle_alpha   60.676
_cell_angle_beta   60.692
_cell_angle_gamma   60.062
_symmetry_Int_Tables_number   1
_cell_volume   459.341
_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  0.388  0.746  0.754  1.0
  Na  Na1  1  0.751  0.111  0.752  1.0
  Na  Na2  1  0.490  0.501  0.492  1.0
  Na  Na3  1  0.006  0.018  0.990  1.0
  Ta  Ta4  1  0.861  0.858  0.422  1.0
  Al  Al5  1  0.644  0.642  0.071  1.0
  Al  Al6  1  0.148  0.153  0.556  1.0
  Al  Al7  1  0.349  0.353  0.940  1.0
  P  P8  1  0.039  0.743  0.761  1.0
  P  P9  1  0.753  0.453  0.759  1.0
  P  P10  1  0.453  0.040  0.758  1.0
  P  P11  1  0.265  0.528  0.242  1.0
  P  P12  1  0.526  0.964  0.247  1.0
  P  P13  1  0.962  0.263  0.250  1.0
  O  O14  1  0.717  0.492  0.927  1.0
  O  O15  1  0.489  0.862  0.924  1.0
  O  O16  1  0.860  0.722  0.925  1.0
  O  O17  1  0.987  0.212  0.435  1.0
  O  O18  1  0.217  0.365  0.417  1.0
  O  O19  1  0.365  0.993  0.427  1.0
  O  O20  1  0.295  0.511  0.062  1.0
  O  O21  1  0.505  0.133  0.070  1.0
  O  O22  1  0.134  0.290  0.080  1.0
  O  O23  1  0.006  0.783  0.581  1.0
  O  O24  1  0.783  0.631  0.582  1.0
  O  O25  1  0.632  0.007  0.581  1.0
  O  O26  1  0.777  0.431  0.238  1.0
  O  O27  1  0.430  0.557  0.233  1.0
  O  O28  1  0.555  0.779  0.235  1.0
  O  O29  1  0.927  0.272  0.736  1.0
  O  O30  1  0.276  0.062  0.733  1.0
  O  O31  1  0.065  0.920  0.740  1.0
  O  O32  1  0.226  0.574  0.767  1.0
  O  O33  1  0.581  0.433  0.763  1.0
  O  O34  1  0.437  0.222  0.767  1.0
  O  O35  1  0.085  0.717  0.258  1.0
  O  O36  1  0.716  0.939  0.261  1.0
  O  O37  1  0.939  0.084  0.262  1.0
[/CIF]
.