The compound described by TiMo(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. Mo(1) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form MoO6 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 Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-32°. 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 Mo(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 Mo(1) and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_TiMo(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.845
_cell_length_b   8.845
_cell_length_c   8.845
_cell_angle_alpha   59.030
_cell_angle_beta   59.030
_cell_angle_gamma   59.030
_symmetry_Int_Tables_number   1
_cell_volume   478.425
_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
  Ti  Ti0  1  0.139  0.139  0.139  1.0
  Ti  Ti1  1  0.639  0.639  0.639  1.0
  Mo  Mo2  1  0.359  0.359  0.359  1.0
  Mo  Mo3  1  0.859  0.859  0.859  1.0
  P  P4  1  0.032  0.465  0.751  1.0
  P  P5  1  0.465  0.751  0.032  1.0
  P  P6  1  0.751  0.032  0.465  1.0
  P  P7  1  0.251  0.965  0.532  1.0
  P  P8  1  0.532  0.251  0.965  1.0
  P  P9  1  0.965  0.532  0.251  1.0
  O  O10  1  0.134  0.508  0.283  1.0
  O  O11  1  0.283  0.134  0.508  1.0
  O  O12  1  0.062  0.288  0.920  1.0
  O  O13  1  0.508  0.283  0.134  1.0
  O  O14  1  0.008  0.634  0.783  1.0
  O  O15  1  0.213  0.441  0.579  1.0
  O  O16  1  0.288  0.920  0.062  1.0
  O  O17  1  0.441  0.579  0.213  1.0
  O  O18  1  0.213  0.001  0.365  1.0
  O  O19  1  0.579  0.213  0.441  1.0
  O  O20  1  0.079  0.941  0.713  1.0
  O  O21  1  0.365  0.213  0.001  1.0
  O  O22  1  0.634  0.783  0.008  1.0
  O  O23  1  0.920  0.062  0.288  1.0
  O  O24  1  0.420  0.788  0.562  1.0
  O  O25  1  0.783  0.008  0.634  1.0
  O  O26  1  0.562  0.420  0.788  1.0
  O  O27  1  0.713  0.079  0.941  1.0
  O  O28  1  0.788  0.562  0.420  1.0
  O  O29  1  0.001  0.365  0.213  1.0
  O  O30  1  0.501  0.713  0.865  1.0
  O  O31  1  0.941  0.713  0.079  1.0
  O  O32  1  0.713  0.865  0.501  1.0
  O  O33  1  0.865  0.501  0.713  1.0
[/CIF]
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The compound described by TiMo(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. Mo(1) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form MoO6 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 Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-32°. 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 Mo(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 Mo(1) and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_TiMo(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.845
_cell_length_b   8.845
_cell_length_c   8.845
_cell_angle_alpha   59.030
_cell_angle_beta   59.030
_cell_angle_gamma   59.030
_symmetry_Int_Tables_number   1
_cell_volume   478.425
_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
  Ti  Ti0  1  0.139  0.139  0.139  1.0
  Ti  Ti1  1  0.639  0.639  0.639  1.0
  Mo  Mo2  1  0.359  0.359  0.359  1.0
  Mo  Mo3  1  0.859  0.859  0.859  1.0
  P  P4  1  0.032  0.465  0.751  1.0
  P  P5  1  0.465  0.751  0.032  1.0
  P  P6  1  0.751  0.032  0.465  1.0
  P  P7  1  0.251  0.965  0.532  1.0
  P  P8  1  0.532  0.251  0.965  1.0
  P  P9  1  0.965  0.532  0.251  1.0
  O  O10  1  0.134  0.508  0.283  1.0
  O  O11  1  0.283  0.134  0.508  1.0
  O  O12  1  0.062  0.288  0.920  1.0
  O  O13  1  0.508  0.283  0.134  1.0
  O  O14  1  0.008  0.634  0.783  1.0
  O  O15  1  0.213  0.441  0.579  1.0
  O  O16  1  0.288  0.920  0.062  1.0
  O  O17  1  0.441  0.579  0.213  1.0
  O  O18  1  0.213  0.001  0.365  1.0
  O  O19  1  0.579  0.213  0.441  1.0
  O  O20  1  0.079  0.941  0.713  1.0
  O  O21  1  0.365  0.213  0.001  1.0
  O  O22  1  0.634  0.783  0.008  1.0
  O  O23  1  0.920  0.062  0.288  1.0
  O  O24  1  0.420  0.788  0.562  1.0
  O  O25  1  0.783  0.008  0.634  1.0
  O  O26  1  0.562  0.420  0.788  1.0
  O  O27  1  0.713  0.079  0.941  1.0
  O  O28  1  0.788  0.562  0.420  1.0
  O  O29  1  0.001  0.365  0.213  1.0
  O  O30  1  0.501  0.713  0.865  1.0
  O  O31  1  0.941  0.713  0.079  1.0
  O  O32  1  0.713  0.865  0.501  1.0
  O  O33  1  0.865  0.501  0.713  1.0
[/CIF]
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