The material structure described by Li3Ti3Fe(PO4)6 crystallizes in the triclinic P1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted pentagonal planar geometry to one O(11), one O(15), one O(17), one O(21), and one O(22) atom. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(14), one O(18), one O(22), and one O(23) atom. In the third Li site, Li(3) is bonded in a 4-coordinate geometry to one O(11), one O(18), one O(24), and one O(3) atom. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(12), one O(14), one O(20), one O(3), one O(7), and one O(9) atom to form TiO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra, and  a cornercorner with one P(6)O4 tetrahedra. In the second Ti site, Ti(2) is bonded to one O(1), one O(10), one O(2), one O(4), one O(6), and one O(8) atom to form TiO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra, and  a cornercorner with one P(6)O4 tetrahedra. In the third Ti site, Ti(3) is bonded to one O(11), one O(13), one O(16), one O(18), one O(22), and one O(5) atom to form TiO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra, and  a cornercorner with one P(6)O4 tetrahedra. Fe(1) is bonded to one O(15), one O(17), one O(19), one O(21), one O(23), and one O(24) atom to form FeO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra, and  a cornercorner with one P(6)O4 tetrahedra. There are six inequivalent P sites. In the first P site, P(1) is bonded to one O(24), one O(3), 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 27-36°. In the second P site, P(2) is bonded to one O(13), one O(21), 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 17-35°. In the third P site, P(3) is bonded to one O(10), one O(14), one O(16), and one O(23) 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 21-37°. In the fourth P site, P(4) is bonded to one O(11), one O(15), one O(2), and one O(9) 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 20-40°. In the fifth P site, P(5) is bonded to one O(12), one O(17), one O(18), and one O(4) 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 21-42°. In the sixth P site, P(6) is bonded to one O(1), one O(19), one O(20), and one O(22) 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 21-40°. There are twenty-four 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(6) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Ti(2) and one P(4) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(3), 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(5) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Ti(3) and one P(1) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Ti(2) and one P(1) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(2) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Ti(2) and one P(2) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(4) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Ti(2) and one P(3) atom. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one Li(1), one Li(3), one Ti(3), and one P(4) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(5) atom. In the thirteenth O site, O(13) is bonded in a linear geometry to one Ti(3) and one P(2) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one Li(2), one Ti(1), and one P(3) atom. In the fifteenth O site, O(15) is bonded in a distorted T-shaped geometry to one Li(1), one Fe(1), and one P(4) atom. In the sixteenth O site, O(16) is bonded in a bent 150 degrees geometry to one Ti(3) and one P(3) atom. In the seventeenth O site, O(17) is bonded in a 3-coordinate geometry to one Li(1), one Fe(1), and one P(5) atom. In the eighteenth O site, O(18) is bonded in a distorted tetrahedral geometry to one Li(2), one Li(3), one Ti(3), and one P(5) atom. In the nineteenth O site, O(19) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(6) atom. In the twentieth O site, O(20) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(6) atom. In the twenty-first O site, O(21) is bonded in a 3-coordinate geometry to one Li(1), one Fe(1), and one P(2) atom. In the twenty-second O site, O(22) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Ti(3), and one P(6) atom. In the twenty-third O site, O(23) is bonded in a distorted T-shaped geometry to one Li(2), one Fe(1), and one P(3) atom. In the twenty-fourth O site, O(24) is bonded in a distorted T-shaped geometry to one Li(3), one Fe(1), and one P(1) atom. is represented by the CIF card [CIF]
data_Li3Ti3Fe(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.670
_cell_length_b   8.738
_cell_length_c   8.715
_cell_angle_alpha   60.025
_cell_angle_beta   60.071
_cell_angle_gamma   60.440
_symmetry_Int_Tables_number   1
_cell_volume   468.726
_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
  Li  Li0  1  0.269  0.874  0.664  1.0
  Li  Li1  1  0.787  0.201  0.935  1.0
  Li  Li2  1  0.944  0.780  0.199  1.0
  Ti  Ti3  1  0.140  0.146  0.139  1.0
  Ti  Ti4  1  0.363  0.367  0.369  1.0
  Ti  Ti5  1  0.852  0.856  0.856  1.0
  Fe  Fe6  1  0.641  0.635  0.641  1.0
  P  P7  1  0.042  0.752  0.463  1.0
  P  P8  1  0.455  0.038  0.751  1.0
  P  P9  1  0.746  0.462  0.044  1.0
  P  P10  1  0.243  0.542  0.973  1.0
  P  P11  1  0.533  0.978  0.249  1.0
  P  P12  1  0.967  0.250  0.536  1.0
  O  O13  1  0.141  0.283  0.504  1.0
  O  O14  1  0.281  0.513  0.141  1.0
  O  O15  1  0.070  0.914  0.275  1.0
  O  O16  1  0.510  0.150  0.276  1.0
  O  O17  1  0.009  0.799  0.629  1.0
  O  O18  1  0.220  0.580  0.451  1.0
  O  O19  1  0.275  0.075  0.918  1.0
  O  O20  1  0.447  0.220  0.581  1.0
  O  O21  1  0.190  0.379  0.011  1.0
  O  O22  1  0.578  0.452  0.227  1.0
  O  O23  1  0.072  0.730  0.951  1.0
  O  O24  1  0.374  0.017  0.190  1.0
  O  O25  1  0.632  0.987  0.796  1.0
  O  O26  1  0.909  0.275  0.070  1.0
  O  O27  1  0.400  0.576  0.782  1.0
  O  O28  1  0.800  0.629  0.996  1.0
  O  O29  1  0.539  0.802  0.423  1.0
  O  O30  1  0.729  0.947  0.085  1.0
  O  O31  1  0.786  0.416  0.560  1.0
  O  O32  1  0.002  0.194  0.377  1.0
  O  O33  1  0.470  0.878  0.713  1.0
  O  O34  1  0.943  0.081  0.727  1.0
  O  O35  1  0.702  0.481  0.882  1.0
  O  O36  1  0.873  0.715  0.487  1.0
[/CIF]
.
The material structure described by Li3Ti3Fe(PO4)6 crystallizes in the triclinic P1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted pentagonal planar geometry to one O(11), one O(15), one O(17), one O(21), and one O(22) atom. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(14), one O(18), one O(22), and one O(23) atom. In the third Li site, Li(3) is bonded in a 4-coordinate geometry to one O(11), one O(18), one O(24), and one O(3) atom. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(12), one O(14), one O(20), one O(3), one O(7), and one O(9) atom to form TiO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra, and  a cornercorner with one P(6)O4 tetrahedra. In the second Ti site, Ti(2) is bonded to one O(1), one O(10), one O(2), one O(4), one O(6), and one O(8) atom to form TiO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra, and  a cornercorner with one P(6)O4 tetrahedra. In the third Ti site, Ti(3) is bonded to one O(11), one O(13), one O(16), one O(18), one O(22), and one O(5) atom to form TiO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra, and  a cornercorner with one P(6)O4 tetrahedra. Fe(1) is bonded to one O(15), one O(17), one O(19), one O(21), one O(23), and one O(24) atom to form FeO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra, and  a cornercorner with one P(6)O4 tetrahedra. There are six inequivalent P sites. In the first P site, P(1) is bonded to one O(24), one O(3), 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 27-36°. In the second P site, P(2) is bonded to one O(13), one O(21), 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 17-35°. In the third P site, P(3) is bonded to one O(10), one O(14), one O(16), and one O(23) 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 21-37°. In the fourth P site, P(4) is bonded to one O(11), one O(15), one O(2), and one O(9) 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 20-40°. In the fifth P site, P(5) is bonded to one O(12), one O(17), one O(18), and one O(4) 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 21-42°. In the sixth P site, P(6) is bonded to one O(1), one O(19), one O(20), and one O(22) 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 21-40°. There are twenty-four 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(6) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Ti(2) and one P(4) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(3), 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(5) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Ti(3) and one P(1) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Ti(2) and one P(1) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(2) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Ti(2) and one P(2) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(4) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Ti(2) and one P(3) atom. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one Li(1), one Li(3), one Ti(3), and one P(4) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(5) atom. In the thirteenth O site, O(13) is bonded in a linear geometry to one Ti(3) and one P(2) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one Li(2), one Ti(1), and one P(3) atom. In the fifteenth O site, O(15) is bonded in a distorted T-shaped geometry to one Li(1), one Fe(1), and one P(4) atom. In the sixteenth O site, O(16) is bonded in a bent 150 degrees geometry to one Ti(3) and one P(3) atom. In the seventeenth O site, O(17) is bonded in a 3-coordinate geometry to one Li(1), one Fe(1), and one P(5) atom. In the eighteenth O site, O(18) is bonded in a distorted tetrahedral geometry to one Li(2), one Li(3), one Ti(3), and one P(5) atom. In the nineteenth O site, O(19) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(6) atom. In the twentieth O site, O(20) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(6) atom. In the twenty-first O site, O(21) is bonded in a 3-coordinate geometry to one Li(1), one Fe(1), and one P(2) atom. In the twenty-second O site, O(22) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Ti(3), and one P(6) atom. In the twenty-third O site, O(23) is bonded in a distorted T-shaped geometry to one Li(2), one Fe(1), and one P(3) atom. In the twenty-fourth O site, O(24) is bonded in a distorted T-shaped geometry to one Li(3), one Fe(1), and one P(1) atom. is represented by the CIF card [CIF]
data_Li3Ti3Fe(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.670
_cell_length_b   8.738
_cell_length_c   8.715
_cell_angle_alpha   60.025
_cell_angle_beta   60.071
_cell_angle_gamma   60.440
_symmetry_Int_Tables_number   1
_cell_volume   468.726
_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
  Li  Li0  1  0.269  0.874  0.664  1.0
  Li  Li1  1  0.787  0.201  0.935  1.0
  Li  Li2  1  0.944  0.780  0.199  1.0
  Ti  Ti3  1  0.140  0.146  0.139  1.0
  Ti  Ti4  1  0.363  0.367  0.369  1.0
  Ti  Ti5  1  0.852  0.856  0.856  1.0
  Fe  Fe6  1  0.641  0.635  0.641  1.0
  P  P7  1  0.042  0.752  0.463  1.0
  P  P8  1  0.455  0.038  0.751  1.0
  P  P9  1  0.746  0.462  0.044  1.0
  P  P10  1  0.243  0.542  0.973  1.0
  P  P11  1  0.533  0.978  0.249  1.0
  P  P12  1  0.967  0.250  0.536  1.0
  O  O13  1  0.141  0.283  0.504  1.0
  O  O14  1  0.281  0.513  0.141  1.0
  O  O15  1  0.070  0.914  0.275  1.0
  O  O16  1  0.510  0.150  0.276  1.0
  O  O17  1  0.009  0.799  0.629  1.0
  O  O18  1  0.220  0.580  0.451  1.0
  O  O19  1  0.275  0.075  0.918  1.0
  O  O20  1  0.447  0.220  0.581  1.0
  O  O21  1  0.190  0.379  0.011  1.0
  O  O22  1  0.578  0.452  0.227  1.0
  O  O23  1  0.072  0.730  0.951  1.0
  O  O24  1  0.374  0.017  0.190  1.0
  O  O25  1  0.632  0.987  0.796  1.0
  O  O26  1  0.909  0.275  0.070  1.0
  O  O27  1  0.400  0.576  0.782  1.0
  O  O28  1  0.800  0.629  0.996  1.0
  O  O29  1  0.539  0.802  0.423  1.0
  O  O30  1  0.729  0.947  0.085  1.0
  O  O31  1  0.786  0.416  0.560  1.0
  O  O32  1  0.002  0.194  0.377  1.0
  O  O33  1  0.470  0.878  0.713  1.0
  O  O34  1  0.943  0.081  0.727  1.0
  O  O35  1  0.702  0.481  0.882  1.0
  O  O36  1  0.873  0.715  0.487  1.0
[/CIF]
.