The compound described by Na3YZrSi(PO6)2 crystallizes in the monoclinic Cc space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded in a 6-coordinate geometry to one O(1), one O(11), one O(12), one O(2), one O(5), and one O(6) atom. In the second Na site, Na(2) is bonded in a 6-coordinate geometry to one O(1), one O(10), one O(11), one O(12), one O(2), and one O(9) atom. In the third Na site, Na(3) is bonded in a 8-coordinate geometry to one O(11), one O(2), one O(5), one O(6), one O(7), one O(8), and two equivalent O(4) atoms. Y(1) is bonded to one O(1), one O(11), one O(4), one O(5), one O(8), and one O(9) atom to form YO6 octahedra that share corners with two equivalent Si(1)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. Zr(1) is bonded to one O(10), one O(12), one O(2), one O(3), one O(6), and one O(7) atom to form ZrO6 octahedra that share corners with two equivalent Si(1)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. Si(1) is bonded to one O(1), one O(10), one O(6), and one O(8) atom to form SiO4 tetrahedra that share corners with two equivalent Y(1)O6 octahedra and corners with two equivalent Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 13-44°. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(11), one O(12), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with two equivalent Y(1)O6 octahedra and corners with two equivalent Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 14-46°. In the second P site, P(2) is bonded to one O(2), one O(5), one O(7), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Y(1)O6 octahedra and corners with two equivalent Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-44°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Na(1), one Na(2), one Y(1), and one Si(1) atom. In the second O site, O(2) is bonded in a 1-coordinate geometry to one Na(1), one Na(2), one Na(3), one Zr(1), and one P(2) atom. In the third O site, O(3) is bonded in a linear geometry to one Zr(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to two equivalent Na(3), one Y(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Na(3), one Y(1), and one P(2) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Na(1), one Na(3), one Zr(1), and one Si(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Na(3), one Zr(1), and one P(2) atom. In the eighth O site, O(8) is bonded in a 2-coordinate geometry to one Na(3), one Y(1), and one Si(1) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Na(2), one Y(1), and one P(2) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Na(2), one Zr(1), and one Si(1) atom. In the eleventh O site, O(11) is bonded in a 5-coordinate geometry to one Na(1), one Na(2), one Na(3), one Y(1), and one P(1) atom. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), one Zr(1), and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na3YZrSi(PO6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.265
_cell_length_b   9.269
_cell_length_c   9.269
_cell_angle_alpha   119.986
_cell_angle_beta   119.785
_cell_angle_gamma   60.215
_symmetry_Int_Tables_number   1
_cell_volume   564.764
_cell_formula_units_Z   2
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  0.995  0.546  0.033  1.0
  Na  Na1  1  0.495  0.967  0.454  1.0
  Na  Na2  1  0.234  0.398  0.380  1.0
  Na  Na3  1  0.734  0.620  0.602  1.0
  Na  Na4  1  0.707  0.253  0.884  1.0
  Na  Na5  1  0.207  0.116  0.747  1.0
  O  O6  1  0.249  0.590  0.283  1.0
  O  O7  1  0.253  0.273  0.571  1.0
  O  O8  1  0.753  0.429  0.727  1.0
  O  O9  1  0.749  0.717  0.410  1.0
  O  O10  1  0.397  0.879  0.993  1.0
  O  O11  1  0.064  0.021  0.906  1.0
  O  O12  1  0.564  0.094  0.979  1.0
  O  O13  1  0.897  0.007  0.121  1.0
  O  O14  1  0.256  0.401  0.884  1.0
  O  O15  1  0.251  0.933  0.446  1.0
  O  O16  1  0.751  0.554  0.067  1.0
  O  O17  1  0.756  0.116  0.599  1.0
  O  O18  1  0.413  0.491  0.789  1.0
  O  O19  1  0.107  0.819  0.534  1.0
  O  O20  1  0.607  0.466  0.181  1.0
  O  O21  1  0.913  0.211  0.509  1.0
  O  O22  1  0.079  0.595  0.696  1.0
  O  O23  1  0.451  0.706  0.628  1.0
  O  O24  1  0.951  0.372  0.294  1.0
  O  O25  1  0.579  0.304  0.405  1.0
  O  O26  1  0.251  0.214  0.073  1.0
  O  O27  1  0.249  0.053  0.226  1.0
  O  O28  1  0.749  0.774  0.947  1.0
  O  O29  1  0.751  0.927  0.786  1.0
  P  P30  1  0.238  0.042  0.048  1.0
  P  P31  1  0.738  0.952  0.958  1.0
  P  P32  1  0.248  0.444  0.739  1.0
  P  P33  1  0.748  0.261  0.556  1.0
  Si  Si34  1  0.264  0.758  0.466  1.0
  Si  Si35  1  0.764  0.534  0.242  1.0
  Y  Y36  1  0.437  0.359  0.150  1.0
  Y  Y37  1  0.937  0.850  0.641  1.0
  Zr  Zr38  1  0.057  0.139  0.346  1.0
  Zr  Zr39  1  0.557  0.654  0.861  1.0
[/CIF]
.
The compound described by Na3YZrSi(PO6)2 crystallizes in the monoclinic Cc space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded in a 6-coordinate geometry to one O(1), one O(11), one O(12), one O(2), one O(5), and one O(6) atom. In the second Na site, Na(2) is bonded in a 6-coordinate geometry to one O(1), one O(10), one O(11), one O(12), one O(2), and one O(9) atom. In the third Na site, Na(3) is bonded in a 8-coordinate geometry to one O(11), one O(2), one O(5), one O(6), one O(7), one O(8), and two equivalent O(4) atoms. Y(1) is bonded to one O(1), one O(11), one O(4), one O(5), one O(8), and one O(9) atom to form YO6 octahedra that share corners with two equivalent Si(1)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. Zr(1) is bonded to one O(10), one O(12), one O(2), one O(3), one O(6), and one O(7) atom to form ZrO6 octahedra that share corners with two equivalent Si(1)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. Si(1) is bonded to one O(1), one O(10), one O(6), and one O(8) atom to form SiO4 tetrahedra that share corners with two equivalent Y(1)O6 octahedra and corners with two equivalent Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 13-44°. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(11), one O(12), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with two equivalent Y(1)O6 octahedra and corners with two equivalent Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 14-46°. In the second P site, P(2) is bonded to one O(2), one O(5), one O(7), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Y(1)O6 octahedra and corners with two equivalent Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-44°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Na(1), one Na(2), one Y(1), and one Si(1) atom. In the second O site, O(2) is bonded in a 1-coordinate geometry to one Na(1), one Na(2), one Na(3), one Zr(1), and one P(2) atom. In the third O site, O(3) is bonded in a linear geometry to one Zr(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to two equivalent Na(3), one Y(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Na(3), one Y(1), and one P(2) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Na(1), one Na(3), one Zr(1), and one Si(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Na(3), one Zr(1), and one P(2) atom. In the eighth O site, O(8) is bonded in a 2-coordinate geometry to one Na(3), one Y(1), and one Si(1) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Na(2), one Y(1), and one P(2) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Na(2), one Zr(1), and one Si(1) atom. In the eleventh O site, O(11) is bonded in a 5-coordinate geometry to one Na(1), one Na(2), one Na(3), one Y(1), and one P(1) atom. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), one Zr(1), and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na3YZrSi(PO6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.265
_cell_length_b   9.269
_cell_length_c   9.269
_cell_angle_alpha   119.986
_cell_angle_beta   119.785
_cell_angle_gamma   60.215
_symmetry_Int_Tables_number   1
_cell_volume   564.764
_cell_formula_units_Z   2
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  0.995  0.546  0.033  1.0
  Na  Na1  1  0.495  0.967  0.454  1.0
  Na  Na2  1  0.234  0.398  0.380  1.0
  Na  Na3  1  0.734  0.620  0.602  1.0
  Na  Na4  1  0.707  0.253  0.884  1.0
  Na  Na5  1  0.207  0.116  0.747  1.0
  O  O6  1  0.249  0.590  0.283  1.0
  O  O7  1  0.253  0.273  0.571  1.0
  O  O8  1  0.753  0.429  0.727  1.0
  O  O9  1  0.749  0.717  0.410  1.0
  O  O10  1  0.397  0.879  0.993  1.0
  O  O11  1  0.064  0.021  0.906  1.0
  O  O12  1  0.564  0.094  0.979  1.0
  O  O13  1  0.897  0.007  0.121  1.0
  O  O14  1  0.256  0.401  0.884  1.0
  O  O15  1  0.251  0.933  0.446  1.0
  O  O16  1  0.751  0.554  0.067  1.0
  O  O17  1  0.756  0.116  0.599  1.0
  O  O18  1  0.413  0.491  0.789  1.0
  O  O19  1  0.107  0.819  0.534  1.0
  O  O20  1  0.607  0.466  0.181  1.0
  O  O21  1  0.913  0.211  0.509  1.0
  O  O22  1  0.079  0.595  0.696  1.0
  O  O23  1  0.451  0.706  0.628  1.0
  O  O24  1  0.951  0.372  0.294  1.0
  O  O25  1  0.579  0.304  0.405  1.0
  O  O26  1  0.251  0.214  0.073  1.0
  O  O27  1  0.249  0.053  0.226  1.0
  O  O28  1  0.749  0.774  0.947  1.0
  O  O29  1  0.751  0.927  0.786  1.0
  P  P30  1  0.238  0.042  0.048  1.0
  P  P31  1  0.738  0.952  0.958  1.0
  P  P32  1  0.248  0.444  0.739  1.0
  P  P33  1  0.748  0.261  0.556  1.0
  Si  Si34  1  0.264  0.758  0.466  1.0
  Si  Si35  1  0.764  0.534  0.242  1.0
  Y  Y36  1  0.437  0.359  0.150  1.0
  Y  Y37  1  0.937  0.850  0.641  1.0
  Zr  Zr38  1  0.057  0.139  0.346  1.0
  Zr  Zr39  1  0.557  0.654  0.861  1.0
[/CIF]
.