The material structure described by Ti3NbCo2(PO4)6 crystallizes in the trigonal R3 space group. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to three equivalent O(2) and three equivalent O(5) atoms to form TiO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and  a faceface with one Co(1)O6 octahedra. In the second Ti site, Ti(2) is bonded to three equivalent O(1) and three equivalent O(4) atoms to form TiO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. In the third Ti site, Ti(3) is bonded to three equivalent O(7) and three equivalent O(8) atoms to form TiO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. Nb(1) is bonded to three equivalent O(3) and three equivalent O(6) atoms to form NbO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and  a faceface with one Co(1)O6 octahedra. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to three equivalent O(2) and three equivalent O(6) atoms to form distorted CoO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra,  a faceface with one Ti(1)O6 octahedra, and  a faceface with one Nb(1)O6 octahedra. In the second Co site, Co(2) is bonded in a 6-coordinate geometry to three equivalent O(4) and three equivalent O(7) atoms. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(3), one O(4), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Ti(3)O6 octahedra,  a cornercorner with one Nb(1)O6 octahedra, and  a cornercorner with one Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-44°. In the second P site, P(2) is bonded to one O(1), one O(5), one O(6), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Ti(3)O6 octahedra,  a cornercorner with one Nb(1)O6 octahedra, and  a cornercorner with one Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-44°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Ti(2) and one P(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ti(1), one Co(1), and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Nb(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Ti(2), one Co(2), and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Nb(1), one Co(1), and one P(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Ti(3), one Co(2), and one P(2) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Ti(3) and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ti3NbCo2(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.594
_cell_length_b   8.594
_cell_length_c   8.594
_cell_angle_alpha   61.295
_cell_angle_beta   61.295
_cell_angle_gamma   61.295
_symmetry_Int_Tables_number   1
_cell_volume   461.857
_cell_formula_units_Z   1
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  0.140  0.140  0.140  1.0
  Ti  Ti1  1  0.360  0.360  0.360  1.0
  Ti  Ti2  1  0.642  0.642  0.642  1.0
  Nb  Nb3  1  0.860  0.860  0.860  1.0
  Co  Co4  1  0.005  0.005  0.005  1.0
  Co  Co5  1  0.498  0.498  0.498  1.0
  P  P6  1  0.455  0.749  0.042  1.0
  P  P7  1  0.749  0.042  0.455  1.0
  P  P8  1  0.960  0.535  0.256  1.0
  P  P9  1  0.256  0.960  0.535  1.0
  P  P10  1  0.535  0.256  0.960  1.0
  P  P11  1  0.042  0.455  0.749  1.0
  O  O12  1  0.496  0.316  0.120  1.0
  O  O13  1  0.120  0.496  0.316  1.0
  O  O14  1  0.265  0.911  0.057  1.0
  O  O15  1  0.316  0.120  0.496  1.0
  O  O16  1  0.614  0.813  0.005  1.0
  O  O17  1  0.441  0.589  0.234  1.0
  O  O18  1  0.911  0.057  0.265  1.0
  O  O19  1  0.589  0.234  0.441  1.0
  O  O20  1  0.000  0.378  0.190  1.0
  O  O21  1  0.234  0.441  0.589  1.0
  O  O22  1  0.944  0.729  0.094  1.0
  O  O23  1  0.190  0.000  0.378  1.0
  O  O24  1  0.813  0.005  0.614  1.0
  O  O25  1  0.057  0.265  0.911  1.0
  O  O26  1  0.767  0.553  0.415  1.0
  O  O27  1  0.005  0.614  0.813  1.0
  O  O28  1  0.415  0.767  0.553  1.0
  O  O29  1  0.094  0.944  0.729  1.0
  O  O30  1  0.553  0.415  0.767  1.0
  O  O31  1  0.378  0.190  0.000  1.0
  O  O32  1  0.689  0.880  0.500  1.0
  O  O33  1  0.729  0.094  0.944  1.0
  O  O34  1  0.880  0.500  0.689  1.0
  O  O35  1  0.500  0.689  0.880  1.0
[/CIF]
.
The material structure described by Ti3NbCo2(PO4)6 crystallizes in the trigonal R3 space group. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to three equivalent O(2) and three equivalent O(5) atoms to form TiO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and  a faceface with one Co(1)O6 octahedra. In the second Ti site, Ti(2) is bonded to three equivalent O(1) and three equivalent O(4) atoms to form TiO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. In the third Ti site, Ti(3) is bonded to three equivalent O(7) and three equivalent O(8) atoms to form TiO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. Nb(1) is bonded to three equivalent O(3) and three equivalent O(6) atoms to form NbO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and  a faceface with one Co(1)O6 octahedra. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to three equivalent O(2) and three equivalent O(6) atoms to form distorted CoO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra,  a faceface with one Ti(1)O6 octahedra, and  a faceface with one Nb(1)O6 octahedra. In the second Co site, Co(2) is bonded in a 6-coordinate geometry to three equivalent O(4) and three equivalent O(7) atoms. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(3), one O(4), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Ti(3)O6 octahedra,  a cornercorner with one Nb(1)O6 octahedra, and  a cornercorner with one Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-44°. In the second P site, P(2) is bonded to one O(1), one O(5), one O(6), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Ti(3)O6 octahedra,  a cornercorner with one Nb(1)O6 octahedra, and  a cornercorner with one Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-44°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Ti(2) and one P(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ti(1), one Co(1), and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Nb(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Ti(2), one Co(2), and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Nb(1), one Co(1), and one P(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Ti(3), one Co(2), and one P(2) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Ti(3) and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ti3NbCo2(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.594
_cell_length_b   8.594
_cell_length_c   8.594
_cell_angle_alpha   61.295
_cell_angle_beta   61.295
_cell_angle_gamma   61.295
_symmetry_Int_Tables_number   1
_cell_volume   461.857
_cell_formula_units_Z   1
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  0.140  0.140  0.140  1.0
  Ti  Ti1  1  0.360  0.360  0.360  1.0
  Ti  Ti2  1  0.642  0.642  0.642  1.0
  Nb  Nb3  1  0.860  0.860  0.860  1.0
  Co  Co4  1  0.005  0.005  0.005  1.0
  Co  Co5  1  0.498  0.498  0.498  1.0
  P  P6  1  0.455  0.749  0.042  1.0
  P  P7  1  0.749  0.042  0.455  1.0
  P  P8  1  0.960  0.535  0.256  1.0
  P  P9  1  0.256  0.960  0.535  1.0
  P  P10  1  0.535  0.256  0.960  1.0
  P  P11  1  0.042  0.455  0.749  1.0
  O  O12  1  0.496  0.316  0.120  1.0
  O  O13  1  0.120  0.496  0.316  1.0
  O  O14  1  0.265  0.911  0.057  1.0
  O  O15  1  0.316  0.120  0.496  1.0
  O  O16  1  0.614  0.813  0.005  1.0
  O  O17  1  0.441  0.589  0.234  1.0
  O  O18  1  0.911  0.057  0.265  1.0
  O  O19  1  0.589  0.234  0.441  1.0
  O  O20  1  0.000  0.378  0.190  1.0
  O  O21  1  0.234  0.441  0.589  1.0
  O  O22  1  0.944  0.729  0.094  1.0
  O  O23  1  0.190  0.000  0.378  1.0
  O  O24  1  0.813  0.005  0.614  1.0
  O  O25  1  0.057  0.265  0.911  1.0
  O  O26  1  0.767  0.553  0.415  1.0
  O  O27  1  0.005  0.614  0.813  1.0
  O  O28  1  0.415  0.767  0.553  1.0
  O  O29  1  0.094  0.944  0.729  1.0
  O  O30  1  0.553  0.415  0.767  1.0
  O  O31  1  0.378  0.190  0.000  1.0
  O  O32  1  0.689  0.880  0.500  1.0
  O  O33  1  0.729  0.094  0.944  1.0
  O  O34  1  0.880  0.500  0.689  1.0
  O  O35  1  0.500  0.689  0.880  1.0
[/CIF]
.