The material structure described by NaZrP2O9 crystallizes in the monoclinic P2_1/c space group. Na(1) is bonded in a 3-coordinate geometry to one O(2), one O(5), and one O(8) atom. 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 19-43°. 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 6-28°. There are nine inequivalent O sites. In the first O site, O(5) is bonded in a 3-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 linear geometry to one Zr(1) and one P(2) atom. In the third O site, O(7) is bonded in a distorted single-bond geometry to one P(1) and one O(9) atom. In the fourth O site, O(8) is bonded in a distorted linear geometry to one Na(1) 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(9) is bonded in a single-bond geometry to one O(7) atom. In the seventh O site, O(2) 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(3) is bonded in a 2-coordinate geometry to one Zr(1) and one P(1) atom. In the ninth O site, O(4) is bonded in a distorted linear geometry to one Zr(1) and one P(2) atom. is represented by the CIF card [CIF]
data_NaZrP2O9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.526
_cell_length_b   9.168
_cell_length_c   15.720
_cell_angle_alpha   85.916
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   794.464
_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  0.300  0.595  0.835  1.0
  Na  Na1  1  0.800  0.405  0.665  1.0
  Na  Na2  1  0.700  0.405  0.165  1.0
  Na  Na3  1  0.200  0.595  0.335  1.0
  Zr  Zr4  1  0.749  0.751  0.480  1.0
  Zr  Zr5  1  0.249  0.249  0.020  1.0
  Zr  Zr6  1  0.251  0.249  0.520  1.0
  Zr  Zr7  1  0.751  0.751  0.980  1.0
  P  P8  1  0.746  0.064  0.605  1.0
  P  P9  1  0.246  0.936  0.895  1.0
  P  P10  1  0.254  0.936  0.395  1.0
  P  P11  1  0.754  0.064  0.105  1.0
  P  P12  1  0.246  0.598  0.603  1.0
  P  P13  1  0.746  0.402  0.897  1.0
  P  P14  1  0.754  0.402  0.397  1.0
  P  P15  1  0.254  0.598  0.103  1.0
  O  O16  1  0.752  0.952  0.538  1.0
  O  O17  1  0.252  0.048  0.962  1.0
  O  O18  1  0.248  0.048  0.462  1.0
  O  O19  1  0.748  0.952  0.038  1.0
  O  O20  1  0.961  0.168  0.603  1.0
  O  O21  1  0.461  0.832  0.897  1.0
  O  O22  1  0.039  0.832  0.397  1.0
  O  O23  1  0.539  0.168  0.103  1.0
  O  O24  1  0.509  0.148  0.609  1.0
  O  O25  1  0.009  0.852  0.891  1.0
  O  O26  1  0.491  0.852  0.391  1.0
  O  O27  1  0.991  0.148  0.109  1.0
  O  O28  1  0.008  0.666  0.563  1.0
  O  O29  1  0.508  0.334  0.937  1.0
  O  O30  1  0.992  0.334  0.437  1.0
  O  O31  1  0.492  0.666  0.063  1.0
  O  O32  1  0.776  0.570  0.408  1.0
  O  O33  1  0.276  0.430  0.092  1.0
  O  O34  1  0.224  0.430  0.592  1.0
  O  O35  1  0.724  0.570  0.908  1.0
  O  O36  1  0.463  0.656  0.546  1.0
  O  O37  1  0.963  0.344  0.954  1.0
  O  O38  1  0.537  0.344  0.454  1.0
  O  O39  1  0.037  0.656  0.046  1.0
  O  O40  1  0.780  0.971  0.701  1.0
  O  O41  1  0.280  0.029  0.799  1.0
  O  O42  1  0.220  0.029  0.299  1.0
  O  O43  1  0.720  0.971  0.201  1.0
  O  O44  1  0.776  0.375  0.805  1.0
  O  O45  1  0.276  0.625  0.695  1.0
  O  O46  1  0.224  0.625  0.195  1.0
  O  O47  1  0.724  0.375  0.305  1.0
  O  O48  1  0.710  0.830  0.701  1.0
  O  O49  1  0.210  0.170  0.799  1.0
  O  O50  1  0.290  0.170  0.299  1.0
  O  O51  1  0.790  0.830  0.201  1.0
[/CIF]
.
The material structure described by NaZrP2O9 crystallizes in the monoclinic P2_1/c space group. Na(1) is bonded in a 3-coordinate geometry to one O(2), one O(5), and one O(8) atom. 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 19-43°. 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 6-28°. There are nine inequivalent O sites. In the first O site, O(5) is bonded in a 3-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 linear geometry to one Zr(1) and one P(2) atom. In the third O site, O(7) is bonded in a distorted single-bond geometry to one P(1) and one O(9) atom. In the fourth O site, O(8) is bonded in a distorted linear geometry to one Na(1) 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(9) is bonded in a single-bond geometry to one O(7) atom. In the seventh O site, O(2) 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(3) is bonded in a 2-coordinate geometry to one Zr(1) and one P(1) atom. In the ninth O site, O(4) is bonded in a distorted linear geometry to one Zr(1) and one P(2) atom. is represented by the CIF card [CIF]
data_NaZrP2O9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.526
_cell_length_b   9.168
_cell_length_c   15.720
_cell_angle_alpha   85.916
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   794.464
_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  0.300  0.595  0.835  1.0
  Na  Na1  1  0.800  0.405  0.665  1.0
  Na  Na2  1  0.700  0.405  0.165  1.0
  Na  Na3  1  0.200  0.595  0.335  1.0
  Zr  Zr4  1  0.749  0.751  0.480  1.0
  Zr  Zr5  1  0.249  0.249  0.020  1.0
  Zr  Zr6  1  0.251  0.249  0.520  1.0
  Zr  Zr7  1  0.751  0.751  0.980  1.0
  P  P8  1  0.746  0.064  0.605  1.0
  P  P9  1  0.246  0.936  0.895  1.0
  P  P10  1  0.254  0.936  0.395  1.0
  P  P11  1  0.754  0.064  0.105  1.0
  P  P12  1  0.246  0.598  0.603  1.0
  P  P13  1  0.746  0.402  0.897  1.0
  P  P14  1  0.754  0.402  0.397  1.0
  P  P15  1  0.254  0.598  0.103  1.0
  O  O16  1  0.752  0.952  0.538  1.0
  O  O17  1  0.252  0.048  0.962  1.0
  O  O18  1  0.248  0.048  0.462  1.0
  O  O19  1  0.748  0.952  0.038  1.0
  O  O20  1  0.961  0.168  0.603  1.0
  O  O21  1  0.461  0.832  0.897  1.0
  O  O22  1  0.039  0.832  0.397  1.0
  O  O23  1  0.539  0.168  0.103  1.0
  O  O24  1  0.509  0.148  0.609  1.0
  O  O25  1  0.009  0.852  0.891  1.0
  O  O26  1  0.491  0.852  0.391  1.0
  O  O27  1  0.991  0.148  0.109  1.0
  O  O28  1  0.008  0.666  0.563  1.0
  O  O29  1  0.508  0.334  0.937  1.0
  O  O30  1  0.992  0.334  0.437  1.0
  O  O31  1  0.492  0.666  0.063  1.0
  O  O32  1  0.776  0.570  0.408  1.0
  O  O33  1  0.276  0.430  0.092  1.0
  O  O34  1  0.224  0.430  0.592  1.0
  O  O35  1  0.724  0.570  0.908  1.0
  O  O36  1  0.463  0.656  0.546  1.0
  O  O37  1  0.963  0.344  0.954  1.0
  O  O38  1  0.537  0.344  0.454  1.0
  O  O39  1  0.037  0.656  0.046  1.0
  O  O40  1  0.780  0.971  0.701  1.0
  O  O41  1  0.280  0.029  0.799  1.0
  O  O42  1  0.220  0.029  0.299  1.0
  O  O43  1  0.720  0.971  0.201  1.0
  O  O44  1  0.776  0.375  0.805  1.0
  O  O45  1  0.276  0.625  0.695  1.0
  O  O46  1  0.224  0.625  0.195  1.0
  O  O47  1  0.724  0.375  0.305  1.0
  O  O48  1  0.710  0.830  0.701  1.0
  O  O49  1  0.210  0.170  0.799  1.0
  O  O50  1  0.290  0.170  0.299  1.0
  O  O51  1  0.790  0.830  0.201  1.0
[/CIF]
.