The material described by NaHf2(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. Hf(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form HfO6 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 Hf(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-36°. 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 Hf(1), and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Hf(1) and one P(1) atom. is represented by the CIF file [CIF]
data_NaHf2(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.183
_cell_length_b   9.183
_cell_length_c   9.183
_cell_angle_alpha   57.674
_cell_angle_beta   57.674
_cell_angle_gamma   57.674
_symmetry_Int_Tables_number   1
_cell_volume   518.256
_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  0.000  0.000  0.000  1.0
  Na  Na1  1  0.500  0.500  0.500  1.0
  Hf  Hf2  1  0.146  0.146  0.146  1.0
  Hf  Hf3  1  0.354  0.354  0.354  1.0
  Hf  Hf4  1  0.646  0.646  0.646  1.0
  Hf  Hf5  1  0.854  0.854  0.854  1.0
  P  P6  1  0.041  0.459  0.750  1.0
  P  P7  1  0.459  0.750  0.041  1.0
  P  P8  1  0.750  0.041  0.459  1.0
  P  P9  1  0.250  0.959  0.541  1.0
  P  P10  1  0.541  0.250  0.959  1.0
  P  P11  1  0.959  0.541  0.250  1.0
  O  O12  1  0.564  0.418  0.781  1.0
  O  O13  1  0.781  0.564  0.418  1.0
  O  O14  1  0.418  0.781  0.564  1.0
  O  O15  1  0.877  0.494  0.713  1.0
  O  O16  1  0.494  0.713  0.877  1.0
  O  O17  1  0.713  0.877  0.494  1.0
  O  O18  1  0.006  0.623  0.787  1.0
  O  O19  1  0.623  0.787  0.006  1.0
  O  O20  1  0.787  0.006  0.623  1.0
  O  O21  1  0.936  0.719  0.082  1.0
  O  O22  1  0.082  0.936  0.719  1.0
  O  O23  1  0.719  0.082  0.936  1.0
  O  O24  1  0.281  0.918  0.064  1.0
  O  O25  1  0.918  0.064  0.281  1.0
  O  O26  1  0.064  0.281  0.918  1.0
  O  O27  1  0.213  0.994  0.377  1.0
  O  O28  1  0.377  0.213  0.994  1.0
  O  O29  1  0.994  0.377  0.213  1.0
  O  O30  1  0.287  0.123  0.506  1.0
  O  O31  1  0.506  0.287  0.123  1.0
  O  O32  1  0.123  0.506  0.287  1.0
  O  O33  1  0.582  0.219  0.436  1.0
  O  O34  1  0.219  0.436  0.582  1.0
  O  O35  1  0.436  0.582  0.219  1.0
[/CIF]
.
The material described by NaHf2(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. Hf(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form HfO6 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 Hf(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-36°. 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 Hf(1), and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Hf(1) and one P(1) atom. is represented by the CIF file [CIF]
data_NaHf2(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.183
_cell_length_b   9.183
_cell_length_c   9.183
_cell_angle_alpha   57.674
_cell_angle_beta   57.674
_cell_angle_gamma   57.674
_symmetry_Int_Tables_number   1
_cell_volume   518.256
_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  0.000  0.000  0.000  1.0
  Na  Na1  1  0.500  0.500  0.500  1.0
  Hf  Hf2  1  0.146  0.146  0.146  1.0
  Hf  Hf3  1  0.354  0.354  0.354  1.0
  Hf  Hf4  1  0.646  0.646  0.646  1.0
  Hf  Hf5  1  0.854  0.854  0.854  1.0
  P  P6  1  0.041  0.459  0.750  1.0
  P  P7  1  0.459  0.750  0.041  1.0
  P  P8  1  0.750  0.041  0.459  1.0
  P  P9  1  0.250  0.959  0.541  1.0
  P  P10  1  0.541  0.250  0.959  1.0
  P  P11  1  0.959  0.541  0.250  1.0
  O  O12  1  0.564  0.418  0.781  1.0
  O  O13  1  0.781  0.564  0.418  1.0
  O  O14  1  0.418  0.781  0.564  1.0
  O  O15  1  0.877  0.494  0.713  1.0
  O  O16  1  0.494  0.713  0.877  1.0
  O  O17  1  0.713  0.877  0.494  1.0
  O  O18  1  0.006  0.623  0.787  1.0
  O  O19  1  0.623  0.787  0.006  1.0
  O  O20  1  0.787  0.006  0.623  1.0
  O  O21  1  0.936  0.719  0.082  1.0
  O  O22  1  0.082  0.936  0.719  1.0
  O  O23  1  0.719  0.082  0.936  1.0
  O  O24  1  0.281  0.918  0.064  1.0
  O  O25  1  0.918  0.064  0.281  1.0
  O  O26  1  0.064  0.281  0.918  1.0
  O  O27  1  0.213  0.994  0.377  1.0
  O  O28  1  0.377  0.213  0.994  1.0
  O  O29  1  0.994  0.377  0.213  1.0
  O  O30  1  0.287  0.123  0.506  1.0
  O  O31  1  0.506  0.287  0.123  1.0
  O  O32  1  0.123  0.506  0.287  1.0
  O  O33  1  0.582  0.219  0.436  1.0
  O  O34  1  0.219  0.436  0.582  1.0
  O  O35  1  0.436  0.582  0.219  1.0
[/CIF]
.