The compound 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 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 5-coordinate geometry to one O(1), one O(12), one O(5), one O(6), 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(11), one O(4), one O(5), 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(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 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(2), one O(5), one O(7), and one O(9) 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 13-44°. In the second Si site, Si(2) 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 Zr(1)O6 octahedra and corners with two equivalent Zr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-41°. 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 Zr(1)O6 octahedra and corners with two equivalent Zr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-39°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Na(1), one Na(2), one Na(3), one Zr(1), and one Si(2) atom. In the second O site, O(2) is bonded to one Na(1), one Na(2), one Zr(2), and one Si(1) atom to form distorted corner-sharing ONa2ZrSi trigonal pyramids. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Zr(2) and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Zr(1) and one P(1) atom. In the fifth O site, O(5) is bonded to one Na(1), one Na(3), one Zr(1), and one Si(1) atom to form distorted corner-sharing ONa2ZrSi trigonal pyramids. In the sixth O site, O(6) 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. In the seventh O site, O(7) is bonded in a linear geometry to one Zr(2) and one Si(1) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Na(3), one Zr(1), and one Si(2) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Na(2), one Zr(1), and one Si(1) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Na(2), one Zr(2), and one Si(2) 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(1), and one P(1) atom. In the twelfth O site, O(12) 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. is represented by the CIF file [CIF]
data_Na3Zr2Si2PO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.235
_cell_length_b   9.246
_cell_length_c   9.258
_cell_angle_alpha   119.956
_cell_angle_beta   119.725
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   561.602
_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  0.005  0.983  0.515  1.0
  Na  Na1  1  0.505  0.532  0.515  1.0
  Na  Na2  1  0.249  0.392  0.993  1.0
  Na  Na3  1  0.749  0.601  0.993  1.0
  Na  Na4  1  0.792  0.256  0.384  1.0
  Na  Na5  1  0.292  0.127  0.384  1.0
  O  O6  1  0.256  0.271  0.695  1.0
  O  O7  1  0.248  0.575  0.298  1.0
  O  O8  1  0.748  0.723  0.298  1.0
  O  O9  1  0.756  0.425  0.695  1.0
  O  O10  1  0.424  0.013  0.126  1.0
  O  O11  1  0.091  0.881  0.881  1.0
  O  O12  1  0.591  0.000  0.881  1.0
  O  O13  1  0.924  0.113  0.126  1.0
  O  O14  1  0.256  0.922  0.484  1.0
  O  O15  1  0.247  0.411  0.502  1.0
  O  O16  1  0.747  0.091  0.502  1.0
  O  O17  1  0.756  0.562  0.484  1.0
  O  O18  1  0.408  0.798  0.281  1.0
  O  O19  1  0.079  0.493  0.698  1.0
  O  O20  1  0.579  0.205  0.698  1.0
  O  O21  1  0.908  0.483  0.281  1.0
  O  O22  1  0.060  0.701  0.079  1.0
  O  O23  1  0.433  0.622  0.913  1.0
  O  O24  1  0.933  0.291  0.913  1.0
  O  O25  1  0.560  0.378  0.079  1.0
  O  O26  1  0.255  0.068  0.847  1.0
  O  O27  1  0.244  0.213  0.154  1.0
  O  O28  1  0.744  0.941  0.154  1.0
  O  O29  1  0.755  0.779  0.847  1.0
  P  P30  1  0.254  0.041  0.999  1.0
  P  P31  1  0.754  0.958  0.999  1.0
  Si  Si32  1  0.242  0.750  0.290  1.0
  Si  Si33  1  0.255  0.454  0.702  1.0
  Si  Si34  1  0.755  0.248  0.702  1.0
  Si  Si35  1  0.742  0.541  0.290  1.0
  Zr  Zr36  1  0.440  0.144  0.789  1.0
  Zr  Zr37  1  0.064  0.361  0.209  1.0
  Zr  Zr38  1  0.564  0.849  0.209  1.0
  Zr  Zr39  1  0.940  0.645  0.789  1.0
[/CIF]
.
The compound 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 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 5-coordinate geometry to one O(1), one O(12), one O(5), one O(6), 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(11), one O(4), one O(5), 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(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 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(2), one O(5), one O(7), and one O(9) 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 13-44°. In the second Si site, Si(2) 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 Zr(1)O6 octahedra and corners with two equivalent Zr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-41°. 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 Zr(1)O6 octahedra and corners with two equivalent Zr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-39°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Na(1), one Na(2), one Na(3), one Zr(1), and one Si(2) atom. In the second O site, O(2) is bonded to one Na(1), one Na(2), one Zr(2), and one Si(1) atom to form distorted corner-sharing ONa2ZrSi trigonal pyramids. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Zr(2) and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Zr(1) and one P(1) atom. In the fifth O site, O(5) is bonded to one Na(1), one Na(3), one Zr(1), and one Si(1) atom to form distorted corner-sharing ONa2ZrSi trigonal pyramids. In the sixth O site, O(6) 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. In the seventh O site, O(7) is bonded in a linear geometry to one Zr(2) and one Si(1) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Na(3), one Zr(1), and one Si(2) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Na(2), one Zr(1), and one Si(1) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Na(2), one Zr(2), and one Si(2) 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(1), and one P(1) atom. In the twelfth O site, O(12) 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. is represented by the CIF file [CIF]
data_Na3Zr2Si2PO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.235
_cell_length_b   9.246
_cell_length_c   9.258
_cell_angle_alpha   119.956
_cell_angle_beta   119.725
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   561.602
_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  0.005  0.983  0.515  1.0
  Na  Na1  1  0.505  0.532  0.515  1.0
  Na  Na2  1  0.249  0.392  0.993  1.0
  Na  Na3  1  0.749  0.601  0.993  1.0
  Na  Na4  1  0.792  0.256  0.384  1.0
  Na  Na5  1  0.292  0.127  0.384  1.0
  O  O6  1  0.256  0.271  0.695  1.0
  O  O7  1  0.248  0.575  0.298  1.0
  O  O8  1  0.748  0.723  0.298  1.0
  O  O9  1  0.756  0.425  0.695  1.0
  O  O10  1  0.424  0.013  0.126  1.0
  O  O11  1  0.091  0.881  0.881  1.0
  O  O12  1  0.591  0.000  0.881  1.0
  O  O13  1  0.924  0.113  0.126  1.0
  O  O14  1  0.256  0.922  0.484  1.0
  O  O15  1  0.247  0.411  0.502  1.0
  O  O16  1  0.747  0.091  0.502  1.0
  O  O17  1  0.756  0.562  0.484  1.0
  O  O18  1  0.408  0.798  0.281  1.0
  O  O19  1  0.079  0.493  0.698  1.0
  O  O20  1  0.579  0.205  0.698  1.0
  O  O21  1  0.908  0.483  0.281  1.0
  O  O22  1  0.060  0.701  0.079  1.0
  O  O23  1  0.433  0.622  0.913  1.0
  O  O24  1  0.933  0.291  0.913  1.0
  O  O25  1  0.560  0.378  0.079  1.0
  O  O26  1  0.255  0.068  0.847  1.0
  O  O27  1  0.244  0.213  0.154  1.0
  O  O28  1  0.744  0.941  0.154  1.0
  O  O29  1  0.755  0.779  0.847  1.0
  P  P30  1  0.254  0.041  0.999  1.0
  P  P31  1  0.754  0.958  0.999  1.0
  Si  Si32  1  0.242  0.750  0.290  1.0
  Si  Si33  1  0.255  0.454  0.702  1.0
  Si  Si34  1  0.755  0.248  0.702  1.0
  Si  Si35  1  0.742  0.541  0.290  1.0
  Zr  Zr36  1  0.440  0.144  0.789  1.0
  Zr  Zr37  1  0.064  0.361  0.209  1.0
  Zr  Zr38  1  0.564  0.849  0.209  1.0
  Zr  Zr39  1  0.940  0.645  0.789  1.0
[/CIF]
.