The material described by NaZr2(PO4)3 crystallizes in the trigonal R-3c space group. Na(1) is bonded in a distorted hexagonal planar geometry to six equivalent O(1) atoms. Zr(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form ZrO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra. P(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form PO4 tetrahedra that share corners with four equivalent Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 22-37°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Na(1), one Zr(1), and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Zr(1) and one P(1) atom. is represented by the CIF card [CIF]
data_NaZr2(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.247
_cell_length_b   9.247
_cell_length_c   9.247
_cell_angle_alpha   57.838
_cell_angle_beta   57.838
_cell_angle_gamma   57.838
_symmetry_Int_Tables_number   1
_cell_volume   531.430
_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  0.500  0.500  0.500  1.0
  Na  Na1  1  0.000  0.000  0.000  1.0
  Zr  Zr2  1  0.855  0.855  0.855  1.0
  Zr  Zr3  1  0.645  0.645  0.645  1.0
  Zr  Zr4  1  0.355  0.355  0.355  1.0
  Zr  Zr5  1  0.145  0.145  0.145  1.0
  P  P6  1  0.959  0.250  0.541  1.0
  P  P7  1  0.541  0.959  0.250  1.0
  P  P8  1  0.041  0.750  0.459  1.0
  P  P9  1  0.459  0.041  0.750  1.0
  P  P10  1  0.250  0.541  0.959  1.0
  P  P11  1  0.750  0.459  0.041  1.0
  O  O12  1  0.916  0.281  0.063  1.0
  O  O13  1  0.063  0.916  0.281  1.0
  O  O14  1  0.281  0.063  0.916  1.0
  O  O15  1  0.584  0.437  0.219  1.0
  O  O16  1  0.219  0.584  0.437  1.0
  O  O17  1  0.437  0.219  0.584  1.0
  O  O18  1  0.084  0.719  0.937  1.0
  O  O19  1  0.937  0.084  0.719  1.0
  O  O20  1  0.719  0.937  0.084  1.0
  O  O21  1  0.416  0.563  0.781  1.0
  O  O22  1  0.781  0.416  0.563  1.0
  O  O23  1  0.563  0.781  0.416  1.0
  O  O24  1  0.496  0.881  0.709  1.0
  O  O25  1  0.881  0.709  0.496  1.0
  O  O26  1  0.709  0.496  0.881  1.0
  O  O27  1  0.619  0.004  0.791  1.0
  O  O28  1  0.004  0.791  0.619  1.0
  O  O29  1  0.791  0.619  0.004  1.0
  O  O30  1  0.504  0.119  0.291  1.0
  O  O31  1  0.119  0.291  0.504  1.0
  O  O32  1  0.291  0.504  0.119  1.0
  O  O33  1  0.381  0.996  0.209  1.0
  O  O34  1  0.996  0.209  0.381  1.0
  O  O35  1  0.209  0.381  0.996  1.0
[/CIF]
.
The material described by NaZr2(PO4)3 crystallizes in the trigonal R-3c space group. Na(1) is bonded in a distorted hexagonal planar geometry to six equivalent O(1) atoms. Zr(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form ZrO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra. P(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form PO4 tetrahedra that share corners with four equivalent Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 22-37°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Na(1), one Zr(1), and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Zr(1) and one P(1) atom. is represented by the CIF card [CIF]
data_NaZr2(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.247
_cell_length_b   9.247
_cell_length_c   9.247
_cell_angle_alpha   57.838
_cell_angle_beta   57.838
_cell_angle_gamma   57.838
_symmetry_Int_Tables_number   1
_cell_volume   531.430
_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  0.500  0.500  0.500  1.0
  Na  Na1  1  0.000  0.000  0.000  1.0
  Zr  Zr2  1  0.855  0.855  0.855  1.0
  Zr  Zr3  1  0.645  0.645  0.645  1.0
  Zr  Zr4  1  0.355  0.355  0.355  1.0
  Zr  Zr5  1  0.145  0.145  0.145  1.0
  P  P6  1  0.959  0.250  0.541  1.0
  P  P7  1  0.541  0.959  0.250  1.0
  P  P8  1  0.041  0.750  0.459  1.0
  P  P9  1  0.459  0.041  0.750  1.0
  P  P10  1  0.250  0.541  0.959  1.0
  P  P11  1  0.750  0.459  0.041  1.0
  O  O12  1  0.916  0.281  0.063  1.0
  O  O13  1  0.063  0.916  0.281  1.0
  O  O14  1  0.281  0.063  0.916  1.0
  O  O15  1  0.584  0.437  0.219  1.0
  O  O16  1  0.219  0.584  0.437  1.0
  O  O17  1  0.437  0.219  0.584  1.0
  O  O18  1  0.084  0.719  0.937  1.0
  O  O19  1  0.937  0.084  0.719  1.0
  O  O20  1  0.719  0.937  0.084  1.0
  O  O21  1  0.416  0.563  0.781  1.0
  O  O22  1  0.781  0.416  0.563  1.0
  O  O23  1  0.563  0.781  0.416  1.0
  O  O24  1  0.496  0.881  0.709  1.0
  O  O25  1  0.881  0.709  0.496  1.0
  O  O26  1  0.709  0.496  0.881  1.0
  O  O27  1  0.619  0.004  0.791  1.0
  O  O28  1  0.004  0.791  0.619  1.0
  O  O29  1  0.791  0.619  0.004  1.0
  O  O30  1  0.504  0.119  0.291  1.0
  O  O31  1  0.119  0.291  0.504  1.0
  O  O32  1  0.291  0.504  0.119  1.0
  O  O33  1  0.381  0.996  0.209  1.0
  O  O34  1  0.996  0.209  0.381  1.0
  O  O35  1  0.209  0.381  0.996  1.0
[/CIF]
.