The material described by HfTa(PO4)3 crystallizes in the trigonal R3c space group. Hf(1) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form HfO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra. Ta(1) is bonded to three equivalent O(2) and three equivalent O(4) atoms to form TaO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra. P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with two equivalent Hf(1)O6 octahedra and corners with two equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-27°. There are four inequivalent O sites. In the first O site, O(2) is bonded in a bent 150 degrees geometry to one Ta(1) and one P(1) atom. In the second O site, O(3) is bonded in a bent 150 degrees geometry to one Hf(1) and one P(1) atom. In the third O site, O(4) is bonded in a bent 150 degrees geometry to one Ta(1) and one P(1) atom. In the fourth O site, O(1) 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_HfTa(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.844
_cell_length_b   8.844
_cell_length_c   9.134
_cell_angle_alpha   61.045
_cell_angle_beta   61.045
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   512.953
_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
  Hf  Hf0  1  0.358  0.358  0.926  1.0
  Hf  Hf1  1  0.858  0.858  0.426  1.0
  O  O2  1  0.280  0.131  0.087  1.0
  O  O3  1  0.502  0.280  0.087  1.0
  O  O4  1  0.131  0.502  0.087  1.0
  O  O5  1  0.631  0.780  0.587  1.0
  O  O6  1  0.002  0.631  0.587  1.0
  O  O7  1  0.780  0.002  0.587  1.0
  O  O8  1  0.730  0.859  0.915  1.0
  O  O9  1  0.497  0.730  0.915  1.0
  O  O10  1  0.859  0.497  0.915  1.0
  O  O11  1  0.359  0.230  0.415  1.0
  O  O12  1  0.997  0.359  0.415  1.0
  O  O13  1  0.230  0.997  0.415  1.0
  O  O14  1  0.589  0.203  0.780  1.0
  O  O15  1  0.428  0.589  0.780  1.0
  O  O16  1  0.203  0.428  0.780  1.0
  O  O17  1  0.703  0.089  0.280  1.0
  O  O18  1  0.928  0.703  0.280  1.0
  O  O19  1  0.089  0.928  0.280  1.0
  O  O20  1  0.431  0.792  0.219  1.0
  O  O21  1  0.557  0.431  0.219  1.0
  O  O22  1  0.792  0.557  0.219  1.0
  O  O23  1  0.292  0.931  0.719  1.0
  O  O24  1  0.057  0.292  0.719  1.0
  O  O25  1  0.931  0.057  0.719  1.0
  P  P26  1  0.255  0.965  0.250  1.0
  P  P27  1  0.531  0.255  0.250  1.0
  P  P28  1  0.965  0.531  0.250  1.0
  P  P29  1  0.465  0.755  0.750  1.0
  P  P30  1  0.031  0.465  0.750  1.0
  P  P31  1  0.755  0.031  0.750  1.0
  Ta  Ta32  1  0.643  0.643  0.071  1.0
  Ta  Ta33  1  0.143  0.143  0.571  1.0
[/CIF]
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The material described by HfTa(PO4)3 crystallizes in the trigonal R3c space group. Hf(1) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form HfO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra. Ta(1) is bonded to three equivalent O(2) and three equivalent O(4) atoms to form TaO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra. P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with two equivalent Hf(1)O6 octahedra and corners with two equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-27°. There are four inequivalent O sites. In the first O site, O(2) is bonded in a bent 150 degrees geometry to one Ta(1) and one P(1) atom. In the second O site, O(3) is bonded in a bent 150 degrees geometry to one Hf(1) and one P(1) atom. In the third O site, O(4) is bonded in a bent 150 degrees geometry to one Ta(1) and one P(1) atom. In the fourth O site, O(1) 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_HfTa(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.844
_cell_length_b   8.844
_cell_length_c   9.134
_cell_angle_alpha   61.045
_cell_angle_beta   61.045
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   512.953
_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
  Hf  Hf0  1  0.358  0.358  0.926  1.0
  Hf  Hf1  1  0.858  0.858  0.426  1.0
  O  O2  1  0.280  0.131  0.087  1.0
  O  O3  1  0.502  0.280  0.087  1.0
  O  O4  1  0.131  0.502  0.087  1.0
  O  O5  1  0.631  0.780  0.587  1.0
  O  O6  1  0.002  0.631  0.587  1.0
  O  O7  1  0.780  0.002  0.587  1.0
  O  O8  1  0.730  0.859  0.915  1.0
  O  O9  1  0.497  0.730  0.915  1.0
  O  O10  1  0.859  0.497  0.915  1.0
  O  O11  1  0.359  0.230  0.415  1.0
  O  O12  1  0.997  0.359  0.415  1.0
  O  O13  1  0.230  0.997  0.415  1.0
  O  O14  1  0.589  0.203  0.780  1.0
  O  O15  1  0.428  0.589  0.780  1.0
  O  O16  1  0.203  0.428  0.780  1.0
  O  O17  1  0.703  0.089  0.280  1.0
  O  O18  1  0.928  0.703  0.280  1.0
  O  O19  1  0.089  0.928  0.280  1.0
  O  O20  1  0.431  0.792  0.219  1.0
  O  O21  1  0.557  0.431  0.219  1.0
  O  O22  1  0.792  0.557  0.219  1.0
  O  O23  1  0.292  0.931  0.719  1.0
  O  O24  1  0.057  0.292  0.719  1.0
  O  O25  1  0.931  0.057  0.719  1.0
  P  P26  1  0.255  0.965  0.250  1.0
  P  P27  1  0.531  0.255  0.250  1.0
  P  P28  1  0.965  0.531  0.250  1.0
  P  P29  1  0.465  0.755  0.750  1.0
  P  P30  1  0.031  0.465  0.750  1.0
  P  P31  1  0.755  0.031  0.750  1.0
  Ta  Ta32  1  0.643  0.643  0.071  1.0
  Ta  Ta33  1  0.143  0.143  0.571  1.0
[/CIF]
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