The material described by Li6Ti3V(PO4)6 crystallizes in the triclinic P1 space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to one O(11), one O(14), one O(18), one O(22), one O(3), and one O(7) atom. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to one O(14), one O(19), one O(3), one O(4), one O(8), and one O(9) atom. In the third Li site, Li(3) is bonded in a 6-coordinate geometry to one O(16), one O(17), one O(20), one O(5), one O(8), and one O(9) atom. In the fourth Li site, Li(4) is bonded in a 6-coordinate geometry to one O(11), one O(16), one O(17), one O(21), one O(22), and one O(6) atom. In the fifth Li site, Li(5) is bonded in a 3-coordinate geometry to one O(13), one O(18), one O(20), and one O(22) atom. In the sixth Li site, Li(6) is bonded in a 3-coordinate geometry to one O(11), one O(15), one O(17), and one O(18) atom. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(10), one O(12), one O(14), one O(19), one O(3), and one O(7) 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(2), one O(4), one O(5), one O(8), 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 third Ti site, Ti(3) is bonded to one O(16), one O(17), one O(20), one O(21), one O(23), and one O(24) 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. V(1) is bonded to one O(11), one O(13), one O(15), one O(18), one O(22), and one O(6) atom to form VO6 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 V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-45°. 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 V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-44°. In the third P site, P(3) is bonded to one O(14), one O(15), one O(23), 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 V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-46°. In the fourth P site, P(4) is bonded to one O(10), one O(11), one O(16), and one O(2) 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 V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-46°. 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 V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-45°. 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 V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-44°. 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 bent 150 degrees geometry to one Ti(2) and one P(4) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), one Ti(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(2), one Ti(2), and one P(5) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(3), one Ti(2), and one P(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(4), one V(1), and one P(1) atom. In the seventh O site, O(7) is bonded in a distorted T-shaped geometry to one Li(1), one Ti(1), and one P(2) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Li(2), one Li(3), one Ti(2), and one P(2) atom. In the ninth O site, O(9) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(3), one Ti(2), and one P(3) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(4) atom. In the eleventh O site, O(11) is bonded in a 5-coordinate geometry to one Li(1), one Li(4), one Li(6), one V(1), 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 3-coordinate geometry to one Li(5), one V(1), and one P(2) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal pyramidal geometry to one Li(1), one Li(2), one Ti(1), and one P(3) atom. In the fifteenth O site, O(15) is bonded in a 3-coordinate geometry to one Li(6), one V(1), and one P(3) atom. In the sixteenth O site, O(16) is bonded in a 4-coordinate geometry to one Li(3), one Li(4), one Ti(3), and one P(4) atom. In the seventeenth O site, O(17) is bonded in a 4-coordinate geometry to one Li(3), one Li(4), one Li(6), one Ti(3), and one P(5) atom. In the eighteenth O site, O(18) is bonded in a 5-coordinate geometry to one Li(1), one Li(5), one Li(6), one V(1), and one P(5) atom. In the nineteenth O site, O(19) is bonded in a 3-coordinate geometry to one Li(2), one Ti(1), and one P(6) atom. In the twentieth O site, O(20) is bonded in a 4-coordinate geometry to one Li(3), one Li(5), one Ti(3), and one P(6) atom. In the twenty-first O site, O(21) is bonded in a distorted bent 150 degrees geometry to one Li(4), one Ti(3), and one P(2) atom. In the twenty-second O site, O(22) is bonded in a 5-coordinate geometry to one Li(1), one Li(4), one Li(5), one V(1), and one P(6) atom. In the twenty-third O site, O(23) is bonded in a distorted bent 150 degrees geometry to one Ti(3) and one P(3) atom. In the twenty-fourth O site, O(24) is bonded in a distorted bent 150 degrees geometry to one Ti(3) and one P(1) atom. is represented by the CIF file [CIF]
data_Li6Ti3V(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.542
_cell_length_b   8.590
_cell_length_c   8.594
_cell_angle_alpha   62.635
_cell_angle_beta   62.804
_cell_angle_gamma   62.758
_symmetry_Int_Tables_number   1
_cell_volume   472.957
_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  0.025  0.002  0.994  1.0
  Li  Li1  1  0.755  0.147  0.347  1.0
  Li  Li2  1  0.472  0.506  0.496  1.0
  Li  Li3  1  0.230  0.838  0.658  1.0
  Li  Li4  1  0.661  0.231  0.836  1.0
  Li  Li5  1  0.835  0.661  0.231  1.0
  Ti  Ti6  1  0.146  0.146  0.137  1.0
  Ti  Ti7  1  0.354  0.361  0.354  1.0
  Ti  Ti8  1  0.647  0.649  0.649  1.0
  V  V9  1  0.856  0.854  0.854  1.0
  P  P10  1  0.054  0.753  0.447  1.0
  P  P11  1  0.449  0.056  0.750  1.0
  P  P12  1  0.752  0.451  0.053  1.0
  P  P13  1  0.253  0.542  0.955  1.0
  P  P14  1  0.544  0.959  0.253  1.0
  P  P15  1  0.953  0.253  0.539  1.0
  O  O16  1  0.120  0.312  0.489  1.0
  O  O17  1  0.321  0.498  0.113  1.0
  O  O18  1  0.051  0.920  0.266  1.0
  O  O19  1  0.519  0.116  0.312  1.0
  O  O20  1  0.242  0.597  0.415  1.0
  O  O21  1  0.037  0.804  0.605  1.0
  O  O22  1  0.260  0.072  0.907  1.0
  O  O23  1  0.434  0.239  0.584  1.0
  O  O24  1  0.598  0.419  0.246  1.0
  O  O25  1  0.193  0.382  0.992  1.0
  O  O26  1  0.097  0.731  0.940  1.0
  O  O27  1  0.375  0.002  0.201  1.0
  O  O28  1  0.607  0.034  0.804  1.0
  O  O29  1  0.905  0.257  0.073  1.0
  O  O30  1  0.807  0.606  0.033  1.0
  O  O31  1  0.410  0.564  0.764  1.0
  O  O32  1  0.561  0.769  0.412  1.0
  O  O33  1  0.730  0.937  0.094  1.0
  O  O34  1  0.973  0.200  0.380  1.0
  O  O35  1  0.765  0.412  0.566  1.0
  O  O36  1  0.487  0.890  0.695  1.0
  O  O37  1  0.942  0.095  0.726  1.0
  O  O38  1  0.693  0.488  0.891  1.0
  O  O39  1  0.887  0.695  0.490  1.0
[/CIF]
.
The material described by Li6Ti3V(PO4)6 crystallizes in the triclinic P1 space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to one O(11), one O(14), one O(18), one O(22), one O(3), and one O(7) atom. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to one O(14), one O(19), one O(3), one O(4), one O(8), and one O(9) atom. In the third Li site, Li(3) is bonded in a 6-coordinate geometry to one O(16), one O(17), one O(20), one O(5), one O(8), and one O(9) atom. In the fourth Li site, Li(4) is bonded in a 6-coordinate geometry to one O(11), one O(16), one O(17), one O(21), one O(22), and one O(6) atom. In the fifth Li site, Li(5) is bonded in a 3-coordinate geometry to one O(13), one O(18), one O(20), and one O(22) atom. In the sixth Li site, Li(6) is bonded in a 3-coordinate geometry to one O(11), one O(15), one O(17), and one O(18) atom. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(10), one O(12), one O(14), one O(19), one O(3), and one O(7) 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(2), one O(4), one O(5), one O(8), 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 third Ti site, Ti(3) is bonded to one O(16), one O(17), one O(20), one O(21), one O(23), and one O(24) 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. V(1) is bonded to one O(11), one O(13), one O(15), one O(18), one O(22), and one O(6) atom to form VO6 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 V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-45°. 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 V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-44°. In the third P site, P(3) is bonded to one O(14), one O(15), one O(23), 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 V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-46°. In the fourth P site, P(4) is bonded to one O(10), one O(11), one O(16), and one O(2) 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 V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-46°. 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 V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-45°. 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 V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-44°. 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 bent 150 degrees geometry to one Ti(2) and one P(4) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), one Ti(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(2), one Ti(2), and one P(5) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(3), one Ti(2), and one P(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(4), one V(1), and one P(1) atom. In the seventh O site, O(7) is bonded in a distorted T-shaped geometry to one Li(1), one Ti(1), and one P(2) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Li(2), one Li(3), one Ti(2), and one P(2) atom. In the ninth O site, O(9) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(3), one Ti(2), and one P(3) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(4) atom. In the eleventh O site, O(11) is bonded in a 5-coordinate geometry to one Li(1), one Li(4), one Li(6), one V(1), 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 3-coordinate geometry to one Li(5), one V(1), and one P(2) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal pyramidal geometry to one Li(1), one Li(2), one Ti(1), and one P(3) atom. In the fifteenth O site, O(15) is bonded in a 3-coordinate geometry to one Li(6), one V(1), and one P(3) atom. In the sixteenth O site, O(16) is bonded in a 4-coordinate geometry to one Li(3), one Li(4), one Ti(3), and one P(4) atom. In the seventeenth O site, O(17) is bonded in a 4-coordinate geometry to one Li(3), one Li(4), one Li(6), one Ti(3), and one P(5) atom. In the eighteenth O site, O(18) is bonded in a 5-coordinate geometry to one Li(1), one Li(5), one Li(6), one V(1), and one P(5) atom. In the nineteenth O site, O(19) is bonded in a 3-coordinate geometry to one Li(2), one Ti(1), and one P(6) atom. In the twentieth O site, O(20) is bonded in a 4-coordinate geometry to one Li(3), one Li(5), one Ti(3), and one P(6) atom. In the twenty-first O site, O(21) is bonded in a distorted bent 150 degrees geometry to one Li(4), one Ti(3), and one P(2) atom. In the twenty-second O site, O(22) is bonded in a 5-coordinate geometry to one Li(1), one Li(4), one Li(5), one V(1), and one P(6) atom. In the twenty-third O site, O(23) is bonded in a distorted bent 150 degrees geometry to one Ti(3) and one P(3) atom. In the twenty-fourth O site, O(24) is bonded in a distorted bent 150 degrees geometry to one Ti(3) and one P(1) atom. is represented by the CIF file [CIF]
data_Li6Ti3V(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.542
_cell_length_b   8.590
_cell_length_c   8.594
_cell_angle_alpha   62.635
_cell_angle_beta   62.804
_cell_angle_gamma   62.758
_symmetry_Int_Tables_number   1
_cell_volume   472.957
_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  0.025  0.002  0.994  1.0
  Li  Li1  1  0.755  0.147  0.347  1.0
  Li  Li2  1  0.472  0.506  0.496  1.0
  Li  Li3  1  0.230  0.838  0.658  1.0
  Li  Li4  1  0.661  0.231  0.836  1.0
  Li  Li5  1  0.835  0.661  0.231  1.0
  Ti  Ti6  1  0.146  0.146  0.137  1.0
  Ti  Ti7  1  0.354  0.361  0.354  1.0
  Ti  Ti8  1  0.647  0.649  0.649  1.0
  V  V9  1  0.856  0.854  0.854  1.0
  P  P10  1  0.054  0.753  0.447  1.0
  P  P11  1  0.449  0.056  0.750  1.0
  P  P12  1  0.752  0.451  0.053  1.0
  P  P13  1  0.253  0.542  0.955  1.0
  P  P14  1  0.544  0.959  0.253  1.0
  P  P15  1  0.953  0.253  0.539  1.0
  O  O16  1  0.120  0.312  0.489  1.0
  O  O17  1  0.321  0.498  0.113  1.0
  O  O18  1  0.051  0.920  0.266  1.0
  O  O19  1  0.519  0.116  0.312  1.0
  O  O20  1  0.242  0.597  0.415  1.0
  O  O21  1  0.037  0.804  0.605  1.0
  O  O22  1  0.260  0.072  0.907  1.0
  O  O23  1  0.434  0.239  0.584  1.0
  O  O24  1  0.598  0.419  0.246  1.0
  O  O25  1  0.193  0.382  0.992  1.0
  O  O26  1  0.097  0.731  0.940  1.0
  O  O27  1  0.375  0.002  0.201  1.0
  O  O28  1  0.607  0.034  0.804  1.0
  O  O29  1  0.905  0.257  0.073  1.0
  O  O30  1  0.807  0.606  0.033  1.0
  O  O31  1  0.410  0.564  0.764  1.0
  O  O32  1  0.561  0.769  0.412  1.0
  O  O33  1  0.730  0.937  0.094  1.0
  O  O34  1  0.973  0.200  0.380  1.0
  O  O35  1  0.765  0.412  0.566  1.0
  O  O36  1  0.487  0.890  0.695  1.0
  O  O37  1  0.942  0.095  0.726  1.0
  O  O38  1  0.693  0.488  0.891  1.0
  O  O39  1  0.887  0.695  0.490  1.0
[/CIF]
.