The material structure described by TiTa(PO4)3 crystallizes in the trigonal R3c space group. Ti(1) is bonded to three equivalent O(2) and three equivalent O(4) atoms to form TiO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra. Ta(1) is bonded to three equivalent O(1) and three equivalent O(3) 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 Ti(1)O6 octahedra and corners with two equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-30°. There are four inequivalent O sites. In the first O site, O(2) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(1) atom. In the second O site, O(3) is bonded in a bent 150 degrees geometry to one Ta(1) and one P(1) atom. In the third O site, O(4) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(1) atom. In the fourth O site, O(1) is bonded in a bent 150 degrees geometry to one Ta(1) and one P(1) atom. is represented by the CIF file [CIF]
data_TaTi(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.883
_cell_length_b   8.883
_cell_length_c   8.883
_cell_angle_alpha   58.750
_cell_angle_beta   58.750
_cell_angle_gamma   58.750
_symmetry_Int_Tables_number   1
_cell_volume   481.517
_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
  Ta  Ta0  1  0.361  0.361  0.361  1.0
  Ta  Ta1  1  0.861  0.861  0.861  1.0
  Ti  Ti2  1  0.140  0.140  0.140  1.0
  Ti  Ti3  1  0.640  0.640  0.640  1.0
  P  P4  1  0.030  0.465  0.753  1.0
  P  P5  1  0.465  0.753  0.030  1.0
  P  P6  1  0.753  0.030  0.465  1.0
  P  P7  1  0.253  0.965  0.530  1.0
  P  P8  1  0.530  0.253  0.965  1.0
  P  P9  1  0.965  0.530  0.253  1.0
  O  O10  1  0.137  0.502  0.282  1.0
  O  O11  1  0.282  0.137  0.502  1.0
  O  O12  1  0.062  0.288  0.922  1.0
  O  O13  1  0.502  0.282  0.137  1.0
  O  O14  1  0.002  0.637  0.782  1.0
  O  O15  1  0.211  0.442  0.579  1.0
  O  O16  1  0.288  0.922  0.062  1.0
  O  O17  1  0.442  0.579  0.211  1.0
  O  O18  1  0.215  0.999  0.364  1.0
  O  O19  1  0.579  0.211  0.442  1.0
  O  O20  1  0.079  0.942  0.711  1.0
  O  O21  1  0.364  0.215  0.999  1.0
  O  O22  1  0.637  0.782  0.002  1.0
  O  O23  1  0.922  0.062  0.288  1.0
  O  O24  1  0.422  0.788  0.562  1.0
  O  O25  1  0.782  0.002  0.637  1.0
  O  O26  1  0.562  0.422  0.788  1.0
  O  O27  1  0.711  0.079  0.942  1.0
  O  O28  1  0.788  0.562  0.422  1.0
  O  O29  1  0.999  0.364  0.215  1.0
  O  O30  1  0.499  0.715  0.864  1.0
  O  O31  1  0.942  0.711  0.079  1.0
  O  O32  1  0.715  0.864  0.499  1.0
  O  O33  1  0.864  0.499  0.715  1.0
[/CIF]
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The material structure described by TiTa(PO4)3 crystallizes in the trigonal R3c space group. Ti(1) is bonded to three equivalent O(2) and three equivalent O(4) atoms to form TiO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra. Ta(1) is bonded to three equivalent O(1) and three equivalent O(3) 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 Ti(1)O6 octahedra and corners with two equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-30°. There are four inequivalent O sites. In the first O site, O(2) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(1) atom. In the second O site, O(3) is bonded in a bent 150 degrees geometry to one Ta(1) and one P(1) atom. In the third O site, O(4) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(1) atom. In the fourth O site, O(1) is bonded in a bent 150 degrees geometry to one Ta(1) and one P(1) atom. is represented by the CIF file [CIF]
data_TaTi(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.883
_cell_length_b   8.883
_cell_length_c   8.883
_cell_angle_alpha   58.750
_cell_angle_beta   58.750
_cell_angle_gamma   58.750
_symmetry_Int_Tables_number   1
_cell_volume   481.517
_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
  Ta  Ta0  1  0.361  0.361  0.361  1.0
  Ta  Ta1  1  0.861  0.861  0.861  1.0
  Ti  Ti2  1  0.140  0.140  0.140  1.0
  Ti  Ti3  1  0.640  0.640  0.640  1.0
  P  P4  1  0.030  0.465  0.753  1.0
  P  P5  1  0.465  0.753  0.030  1.0
  P  P6  1  0.753  0.030  0.465  1.0
  P  P7  1  0.253  0.965  0.530  1.0
  P  P8  1  0.530  0.253  0.965  1.0
  P  P9  1  0.965  0.530  0.253  1.0
  O  O10  1  0.137  0.502  0.282  1.0
  O  O11  1  0.282  0.137  0.502  1.0
  O  O12  1  0.062  0.288  0.922  1.0
  O  O13  1  0.502  0.282  0.137  1.0
  O  O14  1  0.002  0.637  0.782  1.0
  O  O15  1  0.211  0.442  0.579  1.0
  O  O16  1  0.288  0.922  0.062  1.0
  O  O17  1  0.442  0.579  0.211  1.0
  O  O18  1  0.215  0.999  0.364  1.0
  O  O19  1  0.579  0.211  0.442  1.0
  O  O20  1  0.079  0.942  0.711  1.0
  O  O21  1  0.364  0.215  0.999  1.0
  O  O22  1  0.637  0.782  0.002  1.0
  O  O23  1  0.922  0.062  0.288  1.0
  O  O24  1  0.422  0.788  0.562  1.0
  O  O25  1  0.782  0.002  0.637  1.0
  O  O26  1  0.562  0.422  0.788  1.0
  O  O27  1  0.711  0.079  0.942  1.0
  O  O28  1  0.788  0.562  0.422  1.0
  O  O29  1  0.999  0.364  0.215  1.0
  O  O30  1  0.499  0.715  0.864  1.0
  O  O31  1  0.942  0.711  0.079  1.0
  O  O32  1  0.715  0.864  0.499  1.0
  O  O33  1  0.864  0.499  0.715  1.0
[/CIF]
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