The structure described by NaZr(PO4)2 crystallizes in the monoclinic P2/c space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 8-coordinate geometry to two equivalent O(2), two equivalent O(3), two equivalent O(5), and two equivalent O(8) atoms. In the second Na site, Na(2) is bonded in a 6-coordinate geometry to two equivalent O(6), two equivalent O(7), and two equivalent O(8) atoms. Zr(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form ZrO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(3), and one O(7) atom to form PO4 tetrahedra that share corners with three equivalent Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-39°. In the second P site, P(2) is bonded to one O(4), one O(5), one O(6), and one O(8) atom to form PO4 tetrahedra that share corners with three equivalent Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-31°. There are eight inequivalent O sites. In the first O site, O(5) is bonded in a 2-coordinate geometry to one Na(1), one Zr(1), and one P(2) atom. In the second O site, O(6) is bonded in a 3-coordinate geometry to one Na(2), one Zr(1), and one P(2) atom. In the third O site, O(7) is bonded in a bent 120 degrees geometry to one Na(2) and one P(1) atom. In the fourth O site, O(8) is bonded in a 1-coordinate geometry to one Na(1), one Na(2), and one P(2) atom. In the fifth O site, O(1) is bonded in a bent 150 degrees geometry to one Zr(1) and one P(1) atom. In the sixth O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Na(1), one Zr(1), and one P(1) atom. In the seventh O site, O(3) is bonded in a 3-coordinate geometry to one Na(1), one Zr(1), and one P(1) atom. In the eighth O site, O(4) is bonded in a linear geometry to one Zr(1) and one P(2) atom. is represented by the CIF file [CIF]
data_NaZr(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.448
_cell_length_b   9.038
_cell_length_c   16.426
_cell_angle_alpha   64.004
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   726.941
_cell_formula_units_Z   4
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  0.164  0.500  0.750  1.0
  Na  Na1  1  0.836  0.500  0.250  1.0
  Na  Na2  1  0.966  0.000  0.750  1.0
  Na  Na3  1  0.034  0.000  0.250  1.0
  Zr  Zr4  1  0.766  0.255  0.487  1.0
  Zr  Zr5  1  0.766  0.745  0.013  1.0
  Zr  Zr6  1  0.234  0.745  0.513  1.0
  Zr  Zr7  1  0.234  0.255  0.987  1.0
  P  P8  1  0.726  0.823  0.621  1.0
  P  P9  1  0.726  0.177  0.879  1.0
  P  P10  1  0.274  0.177  0.379  1.0
  P  P11  1  0.274  0.823  0.121  1.0
  P  P12  1  0.260  0.303  0.613  1.0
  P  P13  1  0.260  0.697  0.887  1.0
  P  P14  1  0.740  0.697  0.387  1.0
  P  P15  1  0.740  0.303  0.113  1.0
  O  O16  1  0.726  0.003  0.547  1.0
  O  O17  1  0.726  0.997  0.953  1.0
  O  O18  1  0.274  0.997  0.453  1.0
  O  O19  1  0.274  0.003  0.047  1.0
  O  O20  1  0.496  0.732  0.611  1.0
  O  O21  1  0.496  0.268  0.889  1.0
  O  O22  1  0.504  0.268  0.389  1.0
  O  O23  1  0.504  0.732  0.111  1.0
  O  O24  1  0.961  0.737  0.609  1.0
  O  O25  1  0.961  0.263  0.891  1.0
  O  O26  1  0.039  0.263  0.391  1.0
  O  O27  1  0.039  0.737  0.109  1.0
  O  O28  1  0.497  0.280  0.569  1.0
  O  O29  1  0.497  0.720  0.931  1.0
  O  O30  1  0.503  0.720  0.431  1.0
  O  O31  1  0.503  0.280  0.069  1.0
  O  O32  1  0.792  0.512  0.417  1.0
  O  O33  1  0.792  0.488  0.083  1.0
  O  O34  1  0.208  0.488  0.583  1.0
  O  O35  1  0.208  0.512  0.917  1.0
  O  O36  1  0.042  0.227  0.583  1.0
  O  O37  1  0.042  0.773  0.917  1.0
  O  O38  1  0.958  0.773  0.417  1.0
  O  O39  1  0.958  0.227  0.083  1.0
  O  O40  1  0.738  0.813  0.717  1.0
  O  O41  1  0.738  0.187  0.783  1.0
  O  O42  1  0.262  0.187  0.283  1.0
  O  O43  1  0.262  0.813  0.217  1.0
  O  O44  1  0.275  0.785  0.782  1.0
  O  O45  1  0.275  0.215  0.718  1.0
  O  O46  1  0.725  0.215  0.218  1.0
  O  O47  1  0.725  0.785  0.282  1.0
[/CIF]
.
The structure described by NaZr(PO4)2 crystallizes in the monoclinic P2/c space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 8-coordinate geometry to two equivalent O(2), two equivalent O(3), two equivalent O(5), and two equivalent O(8) atoms. In the second Na site, Na(2) is bonded in a 6-coordinate geometry to two equivalent O(6), two equivalent O(7), and two equivalent O(8) atoms. Zr(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form ZrO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(3), and one O(7) atom to form PO4 tetrahedra that share corners with three equivalent Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-39°. In the second P site, P(2) is bonded to one O(4), one O(5), one O(6), and one O(8) atom to form PO4 tetrahedra that share corners with three equivalent Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-31°. There are eight inequivalent O sites. In the first O site, O(5) is bonded in a 2-coordinate geometry to one Na(1), one Zr(1), and one P(2) atom. In the second O site, O(6) is bonded in a 3-coordinate geometry to one Na(2), one Zr(1), and one P(2) atom. In the third O site, O(7) is bonded in a bent 120 degrees geometry to one Na(2) and one P(1) atom. In the fourth O site, O(8) is bonded in a 1-coordinate geometry to one Na(1), one Na(2), and one P(2) atom. In the fifth O site, O(1) is bonded in a bent 150 degrees geometry to one Zr(1) and one P(1) atom. In the sixth O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Na(1), one Zr(1), and one P(1) atom. In the seventh O site, O(3) is bonded in a 3-coordinate geometry to one Na(1), one Zr(1), and one P(1) atom. In the eighth O site, O(4) is bonded in a linear geometry to one Zr(1) and one P(2) atom. is represented by the CIF file [CIF]
data_NaZr(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.448
_cell_length_b   9.038
_cell_length_c   16.426
_cell_angle_alpha   64.004
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   726.941
_cell_formula_units_Z   4
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  0.164  0.500  0.750  1.0
  Na  Na1  1  0.836  0.500  0.250  1.0
  Na  Na2  1  0.966  0.000  0.750  1.0
  Na  Na3  1  0.034  0.000  0.250  1.0
  Zr  Zr4  1  0.766  0.255  0.487  1.0
  Zr  Zr5  1  0.766  0.745  0.013  1.0
  Zr  Zr6  1  0.234  0.745  0.513  1.0
  Zr  Zr7  1  0.234  0.255  0.987  1.0
  P  P8  1  0.726  0.823  0.621  1.0
  P  P9  1  0.726  0.177  0.879  1.0
  P  P10  1  0.274  0.177  0.379  1.0
  P  P11  1  0.274  0.823  0.121  1.0
  P  P12  1  0.260  0.303  0.613  1.0
  P  P13  1  0.260  0.697  0.887  1.0
  P  P14  1  0.740  0.697  0.387  1.0
  P  P15  1  0.740  0.303  0.113  1.0
  O  O16  1  0.726  0.003  0.547  1.0
  O  O17  1  0.726  0.997  0.953  1.0
  O  O18  1  0.274  0.997  0.453  1.0
  O  O19  1  0.274  0.003  0.047  1.0
  O  O20  1  0.496  0.732  0.611  1.0
  O  O21  1  0.496  0.268  0.889  1.0
  O  O22  1  0.504  0.268  0.389  1.0
  O  O23  1  0.504  0.732  0.111  1.0
  O  O24  1  0.961  0.737  0.609  1.0
  O  O25  1  0.961  0.263  0.891  1.0
  O  O26  1  0.039  0.263  0.391  1.0
  O  O27  1  0.039  0.737  0.109  1.0
  O  O28  1  0.497  0.280  0.569  1.0
  O  O29  1  0.497  0.720  0.931  1.0
  O  O30  1  0.503  0.720  0.431  1.0
  O  O31  1  0.503  0.280  0.069  1.0
  O  O32  1  0.792  0.512  0.417  1.0
  O  O33  1  0.792  0.488  0.083  1.0
  O  O34  1  0.208  0.488  0.583  1.0
  O  O35  1  0.208  0.512  0.917  1.0
  O  O36  1  0.042  0.227  0.583  1.0
  O  O37  1  0.042  0.773  0.917  1.0
  O  O38  1  0.958  0.773  0.417  1.0
  O  O39  1  0.958  0.227  0.083  1.0
  O  O40  1  0.738  0.813  0.717  1.0
  O  O41  1  0.738  0.187  0.783  1.0
  O  O42  1  0.262  0.187  0.283  1.0
  O  O43  1  0.262  0.813  0.217  1.0
  O  O44  1  0.275  0.785  0.782  1.0
  O  O45  1  0.275  0.215  0.718  1.0
  O  O46  1  0.725  0.215  0.218  1.0
  O  O47  1  0.725  0.785  0.282  1.0
[/CIF]
.