The material structure described by Na2Ti3Fe(PO4)6 crystallizes in the trigonal R3 space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a distorted hexagonal planar geometry to three equivalent O(2) and three equivalent O(3) atoms. In the second Na site, Na(2) is bonded in a distorted hexagonal planar geometry to three equivalent O(6) and three equivalent O(7) atoms. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to three equivalent O(2) 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 second Ti site, Ti(2) is bonded to three equivalent O(5) and three equivalent O(7) 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(1) and three equivalent O(3) atoms to form TiO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. Fe(1) is bonded to three equivalent O(6) and three equivalent O(8) atoms to form FeO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(5), and one O(6) 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, and  a cornercorner with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-40°. In the second P site, P(2) is bonded to one O(3), one O(4), one O(7), 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, and  a cornercorner with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-36°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Ti(3) and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Na(1), one Ti(1), and one P(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Na(1), one Ti(3), and one P(2) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Ti(2) and one P(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Na(2), one Fe(1), and one P(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Na(2), one Ti(2), and one P(2) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(2) atom. is represented by the CIF file [CIF]
data_Na2Ti3Fe(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.931
_cell_length_b   8.931
_cell_length_c   8.931
_cell_angle_alpha   56.975
_cell_angle_beta   56.975
_cell_angle_gamma   56.975
_symmetry_Int_Tables_number   1
_cell_volume   468.592
_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
  Na  Na0  1  1.000  1.000  1.000  1.0
  Na  Na1  1  0.503  0.503  0.503  1.0
  Ti  Ti2  1  0.855  0.855  0.855  1.0
  Ti  Ti3  1  0.353  0.353  0.353  1.0
  Ti  Ti4  1  0.146  0.146  0.146  1.0
  Fe  Fe5  1  0.647  0.647  0.647  1.0
  P  P6  1  0.963  0.251  0.536  1.0
  P  P7  1  0.462  0.033  0.753  1.0
  P  P8  1  0.753  0.462  0.033  1.0
  P  P9  1  0.251  0.536  0.963  1.0
  P  P10  1  0.536  0.963  0.251  1.0
  P  P11  1  0.033  0.753  0.462  1.0
  O  O12  1  0.005  0.196  0.377  1.0
  O  O13  1  0.906  0.096  0.731  1.0
  O  O14  1  0.905  0.267  0.101  1.0
  O  O15  1  0.624  0.999  0.800  1.0
  O  O16  1  0.510  0.147  0.256  1.0
  O  O17  1  0.802  0.446  0.522  1.0
  O  O18  1  0.465  0.198  0.558  1.0
  O  O19  1  0.760  0.478  0.851  1.0
  O  O20  1  0.800  0.624  0.999  1.0
  O  O21  1  0.267  0.101  0.905  1.0
  O  O22  1  0.851  0.760  0.478  1.0
  O  O23  1  0.558  0.465  0.198  1.0
  O  O24  1  0.446  0.522  0.802  1.0
  O  O25  1  0.147  0.256  0.510  1.0
  O  O26  1  0.731  0.906  0.096  1.0
  O  O27  1  0.196  0.377  0.005  1.0
  O  O28  1  0.256  0.510  0.147  1.0
  O  O29  1  0.522  0.802  0.446  1.0
  O  O30  1  0.198  0.558  0.465  1.0
  O  O31  1  0.478  0.851  0.760  1.0
  O  O32  1  0.377  0.005  0.196  1.0
  O  O33  1  0.096  0.731  0.906  1.0
  O  O34  1  0.101  0.905  0.267  1.0
  O  O35  1  0.999  0.800  0.624  1.0
[/CIF]
.
The material structure described by Na2Ti3Fe(PO4)6 crystallizes in the trigonal R3 space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a distorted hexagonal planar geometry to three equivalent O(2) and three equivalent O(3) atoms. In the second Na site, Na(2) is bonded in a distorted hexagonal planar geometry to three equivalent O(6) and three equivalent O(7) atoms. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to three equivalent O(2) 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 second Ti site, Ti(2) is bonded to three equivalent O(5) and three equivalent O(7) 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(1) and three equivalent O(3) atoms to form TiO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. Fe(1) is bonded to three equivalent O(6) and three equivalent O(8) atoms to form FeO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(5), and one O(6) 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, and  a cornercorner with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-40°. In the second P site, P(2) is bonded to one O(3), one O(4), one O(7), 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, and  a cornercorner with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-36°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Ti(3) and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Na(1), one Ti(1), and one P(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Na(1), one Ti(3), and one P(2) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Ti(2) and one P(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Na(2), one Fe(1), and one P(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Na(2), one Ti(2), and one P(2) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(2) atom. is represented by the CIF file [CIF]
data_Na2Ti3Fe(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.931
_cell_length_b   8.931
_cell_length_c   8.931
_cell_angle_alpha   56.975
_cell_angle_beta   56.975
_cell_angle_gamma   56.975
_symmetry_Int_Tables_number   1
_cell_volume   468.592
_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
  Na  Na0  1  1.000  1.000  1.000  1.0
  Na  Na1  1  0.503  0.503  0.503  1.0
  Ti  Ti2  1  0.855  0.855  0.855  1.0
  Ti  Ti3  1  0.353  0.353  0.353  1.0
  Ti  Ti4  1  0.146  0.146  0.146  1.0
  Fe  Fe5  1  0.647  0.647  0.647  1.0
  P  P6  1  0.963  0.251  0.536  1.0
  P  P7  1  0.462  0.033  0.753  1.0
  P  P8  1  0.753  0.462  0.033  1.0
  P  P9  1  0.251  0.536  0.963  1.0
  P  P10  1  0.536  0.963  0.251  1.0
  P  P11  1  0.033  0.753  0.462  1.0
  O  O12  1  0.005  0.196  0.377  1.0
  O  O13  1  0.906  0.096  0.731  1.0
  O  O14  1  0.905  0.267  0.101  1.0
  O  O15  1  0.624  0.999  0.800  1.0
  O  O16  1  0.510  0.147  0.256  1.0
  O  O17  1  0.802  0.446  0.522  1.0
  O  O18  1  0.465  0.198  0.558  1.0
  O  O19  1  0.760  0.478  0.851  1.0
  O  O20  1  0.800  0.624  0.999  1.0
  O  O21  1  0.267  0.101  0.905  1.0
  O  O22  1  0.851  0.760  0.478  1.0
  O  O23  1  0.558  0.465  0.198  1.0
  O  O24  1  0.446  0.522  0.802  1.0
  O  O25  1  0.147  0.256  0.510  1.0
  O  O26  1  0.731  0.906  0.096  1.0
  O  O27  1  0.196  0.377  0.005  1.0
  O  O28  1  0.256  0.510  0.147  1.0
  O  O29  1  0.522  0.802  0.446  1.0
  O  O30  1  0.198  0.558  0.465  1.0
  O  O31  1  0.478  0.851  0.760  1.0
  O  O32  1  0.377  0.005  0.196  1.0
  O  O33  1  0.096  0.731  0.906  1.0
  O  O34  1  0.101  0.905  0.267  1.0
  O  O35  1  0.999  0.800  0.624  1.0
[/CIF]
.