The structure described by Na6Y3NbSi2(PO6)4 crystallizes in the triclinic P1 space group. There are six inequivalent Na sites. In the first Na site, Na(1) is bonded in a distorted hexagonal planar geometry to one O(1), one O(11), one O(21), one O(23), one O(3), and one O(9) atom. In the second Na site, Na(2) is bonded in a distorted hexagonal planar geometry to one O(10), one O(12), one O(2), one O(22), one O(24), and one O(4) atom. In the third Na site, Na(3) is bonded in a 6-coordinate geometry to one O(1), one O(13), one O(14), one O(2), one O(20), and one O(21) atom. In the fourth Na site, Na(4) is bonded in a 6-coordinate geometry to one O(17), one O(18), one O(23), one O(24), one O(3), and one O(4) atom. In the fifth Na site, Na(5) is bonded in a 4-coordinate geometry to one O(11), one O(12), one O(13), one O(24), and one O(6) atom. In the sixth Na site, Na(6) is bonded in a 6-coordinate geometry to one O(1), one O(10), one O(15), one O(22), one O(5), and one O(9) atom. There are three inequivalent Y sites. In the first Y site, Y(1) is bonded to one O(1), one O(15), one O(20), one O(21), one O(7), and one O(9) atom to form YO6 octahedra that share  a cornercorner with one Si(1)O4 tetrahedra,  a cornercorner with one Si(2)O4 tetrahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, and  a cornercorner with one P(4)O4 tetrahedra. In the second Y site, Y(2) is bonded to one O(11), one O(13), one O(18), one O(23), one O(3), and one O(5) atom to form distorted YO6 octahedra that share  a cornercorner with one Si(1)O4 tetrahedra,  a cornercorner with one Si(2)O4 tetrahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, and  a cornercorner with one P(4)O4 tetrahedra. In the third Y site, Y(3) is bonded to one O(12), one O(14), one O(17), one O(24), one O(4), and one O(6) atom to form YO6 octahedra that share  a cornercorner with one Si(1)O4 tetrahedra,  a cornercorner with one Si(2)O4 tetrahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, and  a cornercorner with one P(4)O4 tetrahedra. Nb(1) is bonded to one O(10), one O(16), one O(19), one O(2), one O(22), and one O(8) atom to form NbO6 octahedra that share  a cornercorner with one Si(1)O4 tetrahedra,  a cornercorner with one Si(2)O4 tetrahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, and  a cornercorner with one P(4)O4 tetrahedra. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(13), one O(17), one O(2), and one O(9) atom to form SiO4 tetrahedra that share  a cornercorner with one Y(1)O6 octahedra,  a cornercorner with one Y(2)O6 octahedra,  a cornercorner with one Y(3)O6 octahedra, and  a cornercorner with one Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-41°. In the second Si site, Si(2) is bonded to one O(11), one O(15), one O(19), and one O(4) atom to form SiO4 tetrahedra that share  a cornercorner with one Y(1)O6 octahedra,  a cornercorner with one Y(2)O6 octahedra,  a cornercorner with one Y(3)O6 octahedra, and  a cornercorner with one Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 15-51°. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(21), one O(22), one O(5), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Y(1)O6 octahedra,  a cornercorner with one Y(2)O6 octahedra,  a cornercorner with one Y(3)O6 octahedra, and  a cornercorner with one Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 22-41°. In the second P site, P(2) is bonded to one O(23), one O(24), one O(7), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Y(1)O6 octahedra,  a cornercorner with one Y(2)O6 octahedra,  a cornercorner with one Y(3)O6 octahedra, and  a cornercorner with one Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-47°. In the third P site, P(3) is bonded to one O(1), one O(10), one O(14), and one O(18) atom to form PO4 tetrahedra that share  a cornercorner with one Y(1)O6 octahedra,  a cornercorner with one Y(2)O6 octahedra,  a cornercorner with one Y(3)O6 octahedra, and  a cornercorner with one Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 14-40°. In the fourth P site, P(4) is bonded to one O(12), one O(16), one O(20), and one O(3) atom to form PO4 tetrahedra that share  a cornercorner with one Y(1)O6 octahedra,  a cornercorner with one Y(2)O6 octahedra,  a cornercorner with one Y(3)O6 octahedra, and  a cornercorner with one Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 14-51°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal bipyramidal geometry to one Na(1), one Na(3), one Na(6), one Y(1), and one P(3) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Na(2), one Na(3), one Nb(1), and one Si(1) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Na(4), one Y(2), and one P(4) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Na(2), one Na(4), one Y(3), and one Si(2) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Na(6), one Y(2), and one P(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Na(5), one Y(3), and one P(1) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Y(1) and one P(2) atom. In the eighth O site, O(8) is bonded in a distorted bent 150 degrees geometry to one Nb(1) and one P(2) atom. In the ninth O site, O(9) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Na(6), one Y(1), and one Si(1) atom. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Na(2), one Na(6), one Nb(1), and one P(3) atom. In the eleventh O site, O(11) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Na(5), one Y(2), and one Si(2) atom. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Na(2), one Na(5), one Y(3), and one P(4) atom. In the thirteenth O site, O(13) is bonded in a 4-coordinate geometry to one Na(3), one Na(5), one Y(2), and one Si(1) atom. In the fourteenth O site, O(14) is bonded in a 2-coordinate geometry to one Na(3), one Y(3), and one P(3) atom. In the fifteenth O site, O(15) is bonded in a 3-coordinate geometry to one Na(6), one Y(1), and one Si(2) atom. In the sixteenth O site, O(16) is bonded in a linear geometry to one Nb(1) and one P(4) atom. In the seventeenth O site, O(17) is bonded in a 3-coordinate geometry to one Na(4), one Y(3), and one Si(1) atom. In the eighteenth O site, O(18) is bonded in a 3-coordinate geometry to one Na(4), one Y(2), and one P(3) atom. In the nineteenth O site, O(19) is bonded in a linear geometry to one Nb(1) and one Si(2) atom. In the twentieth O site, O(20) is bonded in a 3-coordinate geometry to one Na(3), one Y(1), and one P(4) atom. In the twenty-first O site, O(21) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Na(3), one Y(1), and one P(1) atom. In the twenty-second O site, O(22) is bonded in a 4-coordinate geometry to one Na(2), one Na(6), one Nb(1), and one P(1) atom. In the twenty-third O site, O(23) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Na(4), one Y(2), and one P(2) atom. In the twenty-fourth O site, O(24) is bonded in a 5-coordinate geometry to one Na(2), one Na(4), one Na(5), one Y(3), and one P(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na6Y3NbSi2(PO6)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.245
_cell_length_b   9.318
_cell_length_c   9.278
_cell_angle_alpha   119.932
_cell_angle_beta   119.862
_cell_angle_gamma   60.272
_symmetry_Int_Tables_number   1
_cell_volume   567.195
_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  0.004  0.496  0.999  1.0
  Na  Na1  1  0.507  0.000  0.495  1.0
  Na  Na2  1  0.582  0.739  0.740  1.0
  Na  Na3  1  0.391  0.236  0.246  1.0
  Na  Na4  1  0.120  0.918  0.298  1.0
  Na  Na5  1  0.890  0.097  0.712  1.0
  Nb  Nb6  1  0.642  0.156  0.948  1.0
  O  O7  1  0.724  0.421  0.744  1.0
  O  O8  1  0.433  0.084  0.773  1.0
  O  O9  1  0.285  0.522  0.229  1.0
  O  O10  1  0.587  0.941  0.253  1.0
  O  O11  1  0.978  0.738  0.606  1.0
  O  O12  1  0.091  0.808  0.937  1.0
  O  O13  1  0.001  0.307  0.401  1.0
  O  O14  1  0.879  0.199  0.069  1.0
  O  O15  1  0.092  0.231  0.754  1.0
  O  O16  1  0.583  0.264  0.764  1.0
  O  O17  1  0.927  0.770  0.234  1.0
  O  O18  1  0.412  0.720  0.249  1.0
  O  O19  1  0.236  0.876  0.577  1.0
  O  O20  1  0.495  0.599  0.889  1.0
  O  O21  1  0.822  0.106  0.432  1.0
  O  O22  1  0.526  0.383  0.100  1.0
  O  O23  1  0.316  0.005  0.927  1.0
  O  O24  1  0.397  0.443  0.560  1.0
  O  O25  1  0.698  0.023  0.085  1.0
  O  O26  1  0.595  0.522  0.431  1.0
  O  O27  1  0.884  0.632  0.750  1.0
  O  O28  1  0.766  0.943  0.769  1.0
  O  O29  1  0.069  0.393  0.227  1.0
  O  O30  1  0.211  0.086  0.240  1.0
  P  P31  1  0.937  0.773  0.767  1.0
  P  P32  1  0.040  0.248  0.235  1.0
  P  P33  1  0.547  0.434  0.738  1.0
  P  P34  1  0.453  0.542  0.256  1.0
  Si  Si35  1  0.259  0.051  0.756  1.0
  Si  Si36  1  0.759  0.951  0.255  1.0
  Y  Y37  1  0.865  0.357  0.562  1.0
  Y  Y38  1  0.139  0.645  0.440  1.0
  Y  Y39  1  0.359  0.840  0.054  1.0
[/CIF]
.
The structure described by Na6Y3NbSi2(PO6)4 crystallizes in the triclinic P1 space group. There are six inequivalent Na sites. In the first Na site, Na(1) is bonded in a distorted hexagonal planar geometry to one O(1), one O(11), one O(21), one O(23), one O(3), and one O(9) atom. In the second Na site, Na(2) is bonded in a distorted hexagonal planar geometry to one O(10), one O(12), one O(2), one O(22), one O(24), and one O(4) atom. In the third Na site, Na(3) is bonded in a 6-coordinate geometry to one O(1), one O(13), one O(14), one O(2), one O(20), and one O(21) atom. In the fourth Na site, Na(4) is bonded in a 6-coordinate geometry to one O(17), one O(18), one O(23), one O(24), one O(3), and one O(4) atom. In the fifth Na site, Na(5) is bonded in a 4-coordinate geometry to one O(11), one O(12), one O(13), one O(24), and one O(6) atom. In the sixth Na site, Na(6) is bonded in a 6-coordinate geometry to one O(1), one O(10), one O(15), one O(22), one O(5), and one O(9) atom. There are three inequivalent Y sites. In the first Y site, Y(1) is bonded to one O(1), one O(15), one O(20), one O(21), one O(7), and one O(9) atom to form YO6 octahedra that share  a cornercorner with one Si(1)O4 tetrahedra,  a cornercorner with one Si(2)O4 tetrahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, and  a cornercorner with one P(4)O4 tetrahedra. In the second Y site, Y(2) is bonded to one O(11), one O(13), one O(18), one O(23), one O(3), and one O(5) atom to form distorted YO6 octahedra that share  a cornercorner with one Si(1)O4 tetrahedra,  a cornercorner with one Si(2)O4 tetrahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, and  a cornercorner with one P(4)O4 tetrahedra. In the third Y site, Y(3) is bonded to one O(12), one O(14), one O(17), one O(24), one O(4), and one O(6) atom to form YO6 octahedra that share  a cornercorner with one Si(1)O4 tetrahedra,  a cornercorner with one Si(2)O4 tetrahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, and  a cornercorner with one P(4)O4 tetrahedra. Nb(1) is bonded to one O(10), one O(16), one O(19), one O(2), one O(22), and one O(8) atom to form NbO6 octahedra that share  a cornercorner with one Si(1)O4 tetrahedra,  a cornercorner with one Si(2)O4 tetrahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, and  a cornercorner with one P(4)O4 tetrahedra. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(13), one O(17), one O(2), and one O(9) atom to form SiO4 tetrahedra that share  a cornercorner with one Y(1)O6 octahedra,  a cornercorner with one Y(2)O6 octahedra,  a cornercorner with one Y(3)O6 octahedra, and  a cornercorner with one Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-41°. In the second Si site, Si(2) is bonded to one O(11), one O(15), one O(19), and one O(4) atom to form SiO4 tetrahedra that share  a cornercorner with one Y(1)O6 octahedra,  a cornercorner with one Y(2)O6 octahedra,  a cornercorner with one Y(3)O6 octahedra, and  a cornercorner with one Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 15-51°. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(21), one O(22), one O(5), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Y(1)O6 octahedra,  a cornercorner with one Y(2)O6 octahedra,  a cornercorner with one Y(3)O6 octahedra, and  a cornercorner with one Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 22-41°. In the second P site, P(2) is bonded to one O(23), one O(24), one O(7), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Y(1)O6 octahedra,  a cornercorner with one Y(2)O6 octahedra,  a cornercorner with one Y(3)O6 octahedra, and  a cornercorner with one Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-47°. In the third P site, P(3) is bonded to one O(1), one O(10), one O(14), and one O(18) atom to form PO4 tetrahedra that share  a cornercorner with one Y(1)O6 octahedra,  a cornercorner with one Y(2)O6 octahedra,  a cornercorner with one Y(3)O6 octahedra, and  a cornercorner with one Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 14-40°. In the fourth P site, P(4) is bonded to one O(12), one O(16), one O(20), and one O(3) atom to form PO4 tetrahedra that share  a cornercorner with one Y(1)O6 octahedra,  a cornercorner with one Y(2)O6 octahedra,  a cornercorner with one Y(3)O6 octahedra, and  a cornercorner with one Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 14-51°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal bipyramidal geometry to one Na(1), one Na(3), one Na(6), one Y(1), and one P(3) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Na(2), one Na(3), one Nb(1), and one Si(1) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Na(4), one Y(2), and one P(4) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Na(2), one Na(4), one Y(3), and one Si(2) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Na(6), one Y(2), and one P(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Na(5), one Y(3), and one P(1) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Y(1) and one P(2) atom. In the eighth O site, O(8) is bonded in a distorted bent 150 degrees geometry to one Nb(1) and one P(2) atom. In the ninth O site, O(9) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Na(6), one Y(1), and one Si(1) atom. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Na(2), one Na(6), one Nb(1), and one P(3) atom. In the eleventh O site, O(11) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Na(5), one Y(2), and one Si(2) atom. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Na(2), one Na(5), one Y(3), and one P(4) atom. In the thirteenth O site, O(13) is bonded in a 4-coordinate geometry to one Na(3), one Na(5), one Y(2), and one Si(1) atom. In the fourteenth O site, O(14) is bonded in a 2-coordinate geometry to one Na(3), one Y(3), and one P(3) atom. In the fifteenth O site, O(15) is bonded in a 3-coordinate geometry to one Na(6), one Y(1), and one Si(2) atom. In the sixteenth O site, O(16) is bonded in a linear geometry to one Nb(1) and one P(4) atom. In the seventeenth O site, O(17) is bonded in a 3-coordinate geometry to one Na(4), one Y(3), and one Si(1) atom. In the eighteenth O site, O(18) is bonded in a 3-coordinate geometry to one Na(4), one Y(2), and one P(3) atom. In the nineteenth O site, O(19) is bonded in a linear geometry to one Nb(1) and one Si(2) atom. In the twentieth O site, O(20) is bonded in a 3-coordinate geometry to one Na(3), one Y(1), and one P(4) atom. In the twenty-first O site, O(21) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Na(3), one Y(1), and one P(1) atom. In the twenty-second O site, O(22) is bonded in a 4-coordinate geometry to one Na(2), one Na(6), one Nb(1), and one P(1) atom. In the twenty-third O site, O(23) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Na(4), one Y(2), and one P(2) atom. In the twenty-fourth O site, O(24) is bonded in a 5-coordinate geometry to one Na(2), one Na(4), one Na(5), one Y(3), and one P(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na6Y3NbSi2(PO6)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.245
_cell_length_b   9.318
_cell_length_c   9.278
_cell_angle_alpha   119.932
_cell_angle_beta   119.862
_cell_angle_gamma   60.272
_symmetry_Int_Tables_number   1
_cell_volume   567.195
_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  0.004  0.496  0.999  1.0
  Na  Na1  1  0.507  0.000  0.495  1.0
  Na  Na2  1  0.582  0.739  0.740  1.0
  Na  Na3  1  0.391  0.236  0.246  1.0
  Na  Na4  1  0.120  0.918  0.298  1.0
  Na  Na5  1  0.890  0.097  0.712  1.0
  Nb  Nb6  1  0.642  0.156  0.948  1.0
  O  O7  1  0.724  0.421  0.744  1.0
  O  O8  1  0.433  0.084  0.773  1.0
  O  O9  1  0.285  0.522  0.229  1.0
  O  O10  1  0.587  0.941  0.253  1.0
  O  O11  1  0.978  0.738  0.606  1.0
  O  O12  1  0.091  0.808  0.937  1.0
  O  O13  1  0.001  0.307  0.401  1.0
  O  O14  1  0.879  0.199  0.069  1.0
  O  O15  1  0.092  0.231  0.754  1.0
  O  O16  1  0.583  0.264  0.764  1.0
  O  O17  1  0.927  0.770  0.234  1.0
  O  O18  1  0.412  0.720  0.249  1.0
  O  O19  1  0.236  0.876  0.577  1.0
  O  O20  1  0.495  0.599  0.889  1.0
  O  O21  1  0.822  0.106  0.432  1.0
  O  O22  1  0.526  0.383  0.100  1.0
  O  O23  1  0.316  0.005  0.927  1.0
  O  O24  1  0.397  0.443  0.560  1.0
  O  O25  1  0.698  0.023  0.085  1.0
  O  O26  1  0.595  0.522  0.431  1.0
  O  O27  1  0.884  0.632  0.750  1.0
  O  O28  1  0.766  0.943  0.769  1.0
  O  O29  1  0.069  0.393  0.227  1.0
  O  O30  1  0.211  0.086  0.240  1.0
  P  P31  1  0.937  0.773  0.767  1.0
  P  P32  1  0.040  0.248  0.235  1.0
  P  P33  1  0.547  0.434  0.738  1.0
  P  P34  1  0.453  0.542  0.256  1.0
  Si  Si35  1  0.259  0.051  0.756  1.0
  Si  Si36  1  0.759  0.951  0.255  1.0
  Y  Y37  1  0.865  0.357  0.562  1.0
  Y  Y38  1  0.139  0.645  0.440  1.0
  Y  Y39  1  0.359  0.840  0.054  1.0
[/CIF]
.