The material structure described by Na3Zr2Si2PO12 crystallizes in the monoclinic Cc space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded in a distorted hexagonal planar geometry to one O(10), one O(11), one O(12), one O(7), one O(8), and one O(9) 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(5), one O(7), and one O(9) atom. In the third Na site, Na(3) is bonded in a 6-coordinate geometry to one O(10), one O(12), one O(2), one O(4), one O(7), and one O(8) atom. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to one O(1), one O(2), one O(3), one O(7), one O(8), and one O(9) atom to form ZrO6 octahedra that share corners with two equivalent Si(1)O4 tetrahedra, corners with two equivalent Si(2)O4 tetrahedra, and corners with two equivalent P(1)O4 tetrahedra. In the second Zr site, Zr(2) is bonded to one O(10), one O(11), one O(12), one O(4), one O(5), and one O(6) atom to form ZrO6 octahedra that share corners with two equivalent Si(1)O4 tetrahedra, corners with two equivalent Si(2)O4 tetrahedra, and corners with two equivalent P(1)O4 tetrahedra. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(11), one O(2), one O(5), and one O(8) atom to form SiO4 tetrahedra that share corners with two equivalent Zr(1)O6 octahedra and corners with two equivalent Zr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-38°. In the second Si site, Si(2) is bonded to one O(12), one O(3), one O(4), and one O(7) atom to form SiO4 tetrahedra that share corners with two equivalent Zr(1)O6 octahedra and corners with two equivalent Zr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 14-41°. P(1) is bonded to one O(1), one O(10), one O(6), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Zr(1)O6 octahedra and corners with two equivalent Zr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 16-39°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Na(2), one Zr(1), and one P(1) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Na(3), one Zr(1), and one Si(1) atom. In the third O site, O(3) is bonded in a distorted linear geometry to one Zr(1) and one Si(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Na(3), one Zr(2), and one Si(2) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one Na(2), one Zr(2), and one Si(1) atom. In the sixth O site, O(6) is bonded in a distorted linear geometry to one Zr(2) and one P(1) atom. In the seventh O site, O(7) is bonded to one Na(1), one Na(2), one Na(3), one Zr(1), and one Si(2) atom to form distorted face-sharing ONa3ZrSi trigonal bipyramids. In the eighth O site, O(8) is bonded to one Na(1), one Na(3), one Zr(1), and one Si(1) atom to form distorted face-sharing ONa2ZrSi trigonal pyramids. In the ninth O site, O(9) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Na(2), one Zr(1), and one P(1) atom. In the tenth O site, O(10) is bonded in a 5-coordinate geometry to one Na(1), one Na(2), one Na(3), one Zr(2), and one P(1) atom. In the eleventh O site, O(11) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Na(2), one Zr(2), and one Si(1) atom. In the twelfth O site, O(12) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Na(3), one Zr(2), and one Si(2) atom. is represented by the CIF file [CIF]
data_Na3Zr2Si2PO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.228
_cell_length_b   9.228
_cell_length_c   9.249
_cell_angle_alpha   90.247
_cell_angle_beta   119.786
_cell_angle_gamma   119.855
_symmetry_Int_Tables_number   1
_cell_volume   558.690
_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  0.013  0.501  0.496  1.0
  Na  Na1  1  0.995  0.983  0.996  1.0
  Na  Na2  1  0.497  0.109  0.247  1.0
  Na  Na3  1  0.860  0.749  0.237  1.0
  Na  Na4  1  0.138  0.250  0.747  1.0
  Na  Na5  1  0.488  0.877  0.737  1.0
  O  O6  1  0.361  0.471  0.066  1.0
  O  O7  1  0.586  0.869  0.077  1.0
  O  O8  1  0.221  0.711  0.096  1.0
  O  O9  1  0.208  0.991  0.577  1.0
  O  O10  1  0.595  0.205  0.566  1.0
  O  O11  1  0.386  0.375  0.596  1.0
  O  O12  1  0.646  0.527  0.945  1.0
  O  O13  1  0.418  0.131  0.926  1.0
  O  O14  1  0.779  0.285  0.898  1.0
  O  O15  1  0.795  0.008  0.426  1.0
  O  O16  1  0.418  0.799  0.445  1.0
  O  O17  1  0.612  0.619  0.398  1.0
  O  O18  1  0.331  0.558  0.757  1.0
  O  O19  1  0.198  0.776  0.762  1.0
  O  O20  1  0.980  0.403  0.758  1.0
  O  O21  1  0.986  0.064  0.262  1.0
  O  O22  1  0.199  0.926  0.257  1.0
  O  O23  1  0.355  0.278  0.258  1.0
  O  O24  1  0.658  0.441  0.243  1.0
  O  O25  1  0.797  0.225  0.240  1.0
  O  O26  1  0.011  0.590  0.249  1.0
  O  O27  1  0.015  0.943  0.740  1.0
  O  O28  1  0.802  0.085  0.743  1.0
  O  O29  1  0.659  0.738  0.749  1.0
  P  P30  1  0.493  0.451  0.239  1.0
  P  P31  1  0.788  0.247  0.739  1.0
  Si  Si32  1  0.794  0.046  0.252  1.0
  Si  Si33  1  0.210  0.754  0.262  1.0
  Si  Si34  1  0.206  0.958  0.752  1.0
  Si  Si35  1  0.508  0.551  0.762  1.0
  Zr  Zr36  1  0.289  0.652  0.940  1.0
  Zr  Zr37  1  0.289  0.152  0.440  1.0
  Zr  Zr38  1  0.715  0.358  0.059  1.0
  Zr  Zr39  1  0.701  0.844  0.559  1.0
[/CIF]
.
The material structure described by Na3Zr2Si2PO12 crystallizes in the monoclinic Cc space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded in a distorted hexagonal planar geometry to one O(10), one O(11), one O(12), one O(7), one O(8), and one O(9) 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(5), one O(7), and one O(9) atom. In the third Na site, Na(3) is bonded in a 6-coordinate geometry to one O(10), one O(12), one O(2), one O(4), one O(7), and one O(8) atom. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to one O(1), one O(2), one O(3), one O(7), one O(8), and one O(9) atom to form ZrO6 octahedra that share corners with two equivalent Si(1)O4 tetrahedra, corners with two equivalent Si(2)O4 tetrahedra, and corners with two equivalent P(1)O4 tetrahedra. In the second Zr site, Zr(2) is bonded to one O(10), one O(11), one O(12), one O(4), one O(5), and one O(6) atom to form ZrO6 octahedra that share corners with two equivalent Si(1)O4 tetrahedra, corners with two equivalent Si(2)O4 tetrahedra, and corners with two equivalent P(1)O4 tetrahedra. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(11), one O(2), one O(5), and one O(8) atom to form SiO4 tetrahedra that share corners with two equivalent Zr(1)O6 octahedra and corners with two equivalent Zr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-38°. In the second Si site, Si(2) is bonded to one O(12), one O(3), one O(4), and one O(7) atom to form SiO4 tetrahedra that share corners with two equivalent Zr(1)O6 octahedra and corners with two equivalent Zr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 14-41°. P(1) is bonded to one O(1), one O(10), one O(6), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Zr(1)O6 octahedra and corners with two equivalent Zr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 16-39°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Na(2), one Zr(1), and one P(1) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Na(3), one Zr(1), and one Si(1) atom. In the third O site, O(3) is bonded in a distorted linear geometry to one Zr(1) and one Si(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Na(3), one Zr(2), and one Si(2) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one Na(2), one Zr(2), and one Si(1) atom. In the sixth O site, O(6) is bonded in a distorted linear geometry to one Zr(2) and one P(1) atom. In the seventh O site, O(7) is bonded to one Na(1), one Na(2), one Na(3), one Zr(1), and one Si(2) atom to form distorted face-sharing ONa3ZrSi trigonal bipyramids. In the eighth O site, O(8) is bonded to one Na(1), one Na(3), one Zr(1), and one Si(1) atom to form distorted face-sharing ONa2ZrSi trigonal pyramids. In the ninth O site, O(9) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Na(2), one Zr(1), and one P(1) atom. In the tenth O site, O(10) is bonded in a 5-coordinate geometry to one Na(1), one Na(2), one Na(3), one Zr(2), and one P(1) atom. In the eleventh O site, O(11) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Na(2), one Zr(2), and one Si(1) atom. In the twelfth O site, O(12) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Na(3), one Zr(2), and one Si(2) atom. is represented by the CIF file [CIF]
data_Na3Zr2Si2PO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.228
_cell_length_b   9.228
_cell_length_c   9.249
_cell_angle_alpha   90.247
_cell_angle_beta   119.786
_cell_angle_gamma   119.855
_symmetry_Int_Tables_number   1
_cell_volume   558.690
_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  0.013  0.501  0.496  1.0
  Na  Na1  1  0.995  0.983  0.996  1.0
  Na  Na2  1  0.497  0.109  0.247  1.0
  Na  Na3  1  0.860  0.749  0.237  1.0
  Na  Na4  1  0.138  0.250  0.747  1.0
  Na  Na5  1  0.488  0.877  0.737  1.0
  O  O6  1  0.361  0.471  0.066  1.0
  O  O7  1  0.586  0.869  0.077  1.0
  O  O8  1  0.221  0.711  0.096  1.0
  O  O9  1  0.208  0.991  0.577  1.0
  O  O10  1  0.595  0.205  0.566  1.0
  O  O11  1  0.386  0.375  0.596  1.0
  O  O12  1  0.646  0.527  0.945  1.0
  O  O13  1  0.418  0.131  0.926  1.0
  O  O14  1  0.779  0.285  0.898  1.0
  O  O15  1  0.795  0.008  0.426  1.0
  O  O16  1  0.418  0.799  0.445  1.0
  O  O17  1  0.612  0.619  0.398  1.0
  O  O18  1  0.331  0.558  0.757  1.0
  O  O19  1  0.198  0.776  0.762  1.0
  O  O20  1  0.980  0.403  0.758  1.0
  O  O21  1  0.986  0.064  0.262  1.0
  O  O22  1  0.199  0.926  0.257  1.0
  O  O23  1  0.355  0.278  0.258  1.0
  O  O24  1  0.658  0.441  0.243  1.0
  O  O25  1  0.797  0.225  0.240  1.0
  O  O26  1  0.011  0.590  0.249  1.0
  O  O27  1  0.015  0.943  0.740  1.0
  O  O28  1  0.802  0.085  0.743  1.0
  O  O29  1  0.659  0.738  0.749  1.0
  P  P30  1  0.493  0.451  0.239  1.0
  P  P31  1  0.788  0.247  0.739  1.0
  Si  Si32  1  0.794  0.046  0.252  1.0
  Si  Si33  1  0.210  0.754  0.262  1.0
  Si  Si34  1  0.206  0.958  0.752  1.0
  Si  Si35  1  0.508  0.551  0.762  1.0
  Zr  Zr36  1  0.289  0.652  0.940  1.0
  Zr  Zr37  1  0.289  0.152  0.440  1.0
  Zr  Zr38  1  0.715  0.358  0.059  1.0
  Zr  Zr39  1  0.701  0.844  0.559  1.0
[/CIF]
.