The material described by NaLi3Ti2Fe2(PO4)6 crystallizes in the trigonal R3 space group. Na(1) is bonded in a distorted hexagonal planar geometry to three equivalent O(6) and three equivalent O(7) atoms. Li(1) is bonded to one O(1), one O(3), one O(6), and one O(8) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with three equivalent P(1)O4 tetrahedra, and  an edgeedge with one Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 62-70°. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to three equivalent O(3) and three equivalent O(5) atoms to form TiO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, 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(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. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to three equivalent O(7) and three equivalent O(8) atoms to form FeO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent P(1)O4 tetrahedra, and corners with three equivalent P(2)O4 tetrahedra. In the second Fe site, Fe(2) is bonded to three equivalent O(1) and three equivalent O(6) atoms to form FeO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and edges with three equivalent Li(1)O4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(3), one O(6), 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 Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra, and corners with three equivalent Li(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 24-45°. In the second P site, P(2) is bonded to one O(1), one O(4), one O(5), 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 Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra, and  a cornercorner with one Li(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 21-41°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Fe(2), and one P(2) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Ti(2) and one P(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Ti(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Ti(2) and one P(2) 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 4-coordinate geometry to one Na(1), one Li(1), one Fe(2), and one P(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Na(1), one Fe(1), and one P(2) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one P(1) atom. is represented by the CIF card [CIF]
data_NaLi3Ti2Fe2(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.960
_cell_length_b   8.960
_cell_length_c   8.960
_cell_angle_alpha   56.445
_cell_angle_beta   56.445
_cell_angle_gamma   56.445
_symmetry_Int_Tables_number   1
_cell_volume   466.893
_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  0.496  0.496  0.496  1.0
  Li  Li1  1  0.261  0.922  0.675  1.0
  Li  Li2  1  0.675  0.261  0.922  1.0
  Li  Li3  1  0.922  0.675  0.261  1.0
  Ti  Ti4  1  0.853  0.853  0.853  1.0
  Ti  Ti5  1  0.143  0.143  0.143  1.0
  Fe  Fe6  1  0.354  0.354  0.354  1.0
  Fe  Fe7  1  0.652  0.652  0.652  1.0
  P  P8  1  0.249  0.536  0.968  1.0
  P  P9  1  0.043  0.750  0.460  1.0
  P  P10  1  0.460  0.043  0.750  1.0
  P  P11  1  0.536  0.968  0.249  1.0
  P  P12  1  0.968  0.249  0.536  1.0
  P  P13  1  0.750  0.460  0.043  1.0
  O  O14  1  0.470  0.863  0.753  1.0
  O  O15  1  0.753  0.470  0.863  1.0
  O  O16  1  0.195  0.382  0.001  1.0
  O  O17  1  0.115  0.740  0.878  1.0
  O  O18  1  0.267  0.110  0.901  1.0
  O  O19  1  0.863  0.753  0.470  1.0
  O  O20  1  0.994  0.805  0.623  1.0
  O  O21  1  0.459  0.508  0.823  1.0
  O  O22  1  0.201  0.551  0.480  1.0
  O  O23  1  0.623  0.994  0.805  1.0
  O  O24  1  0.110  0.901  0.267  1.0
  O  O25  1  0.480  0.201  0.551  1.0
  O  O26  1  0.508  0.823  0.459  1.0
  O  O27  1  0.878  0.115  0.740  1.0
  O  O28  1  0.382  0.001  0.195  1.0
  O  O29  1  0.823  0.459  0.508  1.0
  O  O30  1  0.551  0.480  0.201  1.0
  O  O31  1  0.001  0.195  0.382  1.0
  O  O32  1  0.162  0.213  0.528  1.0
  O  O33  1  0.740  0.878  0.115  1.0
  O  O34  1  0.901  0.267  0.110  1.0
  O  O35  1  0.805  0.623  0.994  1.0
  O  O36  1  0.213  0.528  0.162  1.0
  O  O37  1  0.528  0.162  0.213  1.0
[/CIF]
.
The material described by NaLi3Ti2Fe2(PO4)6 crystallizes in the trigonal R3 space group. Na(1) is bonded in a distorted hexagonal planar geometry to three equivalent O(6) and three equivalent O(7) atoms. Li(1) is bonded to one O(1), one O(3), one O(6), and one O(8) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with three equivalent P(1)O4 tetrahedra, and  an edgeedge with one Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 62-70°. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to three equivalent O(3) and three equivalent O(5) atoms to form TiO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, 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(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. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to three equivalent O(7) and three equivalent O(8) atoms to form FeO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent P(1)O4 tetrahedra, and corners with three equivalent P(2)O4 tetrahedra. In the second Fe site, Fe(2) is bonded to three equivalent O(1) and three equivalent O(6) atoms to form FeO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and edges with three equivalent Li(1)O4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(3), one O(6), 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 Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra, and corners with three equivalent Li(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 24-45°. In the second P site, P(2) is bonded to one O(1), one O(4), one O(5), 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 Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra, and  a cornercorner with one Li(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 21-41°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Fe(2), and one P(2) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Ti(2) and one P(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Ti(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Ti(2) and one P(2) 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 4-coordinate geometry to one Na(1), one Li(1), one Fe(2), and one P(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Na(1), one Fe(1), and one P(2) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one P(1) atom. is represented by the CIF card [CIF]
data_NaLi3Ti2Fe2(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.960
_cell_length_b   8.960
_cell_length_c   8.960
_cell_angle_alpha   56.445
_cell_angle_beta   56.445
_cell_angle_gamma   56.445
_symmetry_Int_Tables_number   1
_cell_volume   466.893
_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  0.496  0.496  0.496  1.0
  Li  Li1  1  0.261  0.922  0.675  1.0
  Li  Li2  1  0.675  0.261  0.922  1.0
  Li  Li3  1  0.922  0.675  0.261  1.0
  Ti  Ti4  1  0.853  0.853  0.853  1.0
  Ti  Ti5  1  0.143  0.143  0.143  1.0
  Fe  Fe6  1  0.354  0.354  0.354  1.0
  Fe  Fe7  1  0.652  0.652  0.652  1.0
  P  P8  1  0.249  0.536  0.968  1.0
  P  P9  1  0.043  0.750  0.460  1.0
  P  P10  1  0.460  0.043  0.750  1.0
  P  P11  1  0.536  0.968  0.249  1.0
  P  P12  1  0.968  0.249  0.536  1.0
  P  P13  1  0.750  0.460  0.043  1.0
  O  O14  1  0.470  0.863  0.753  1.0
  O  O15  1  0.753  0.470  0.863  1.0
  O  O16  1  0.195  0.382  0.001  1.0
  O  O17  1  0.115  0.740  0.878  1.0
  O  O18  1  0.267  0.110  0.901  1.0
  O  O19  1  0.863  0.753  0.470  1.0
  O  O20  1  0.994  0.805  0.623  1.0
  O  O21  1  0.459  0.508  0.823  1.0
  O  O22  1  0.201  0.551  0.480  1.0
  O  O23  1  0.623  0.994  0.805  1.0
  O  O24  1  0.110  0.901  0.267  1.0
  O  O25  1  0.480  0.201  0.551  1.0
  O  O26  1  0.508  0.823  0.459  1.0
  O  O27  1  0.878  0.115  0.740  1.0
  O  O28  1  0.382  0.001  0.195  1.0
  O  O29  1  0.823  0.459  0.508  1.0
  O  O30  1  0.551  0.480  0.201  1.0
  O  O31  1  0.001  0.195  0.382  1.0
  O  O32  1  0.162  0.213  0.528  1.0
  O  O33  1  0.740  0.878  0.115  1.0
  O  O34  1  0.901  0.267  0.110  1.0
  O  O35  1  0.805  0.623  0.994  1.0
  O  O36  1  0.213  0.528  0.162  1.0
  O  O37  1  0.528  0.162  0.213  1.0
[/CIF]
.