The material described by LiLi2V3(PO4)6 crystallizes in the triclinic P1 space group. The structure consists of one 7439-93-2 atom inside a Li2V3(PO4)6 framework. In the Li2V3(PO4)6 framework, there are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to one O(1), one O(16), one O(18), one O(19), one O(2), and one O(7) atom. In the second Li site, Li(3) is bonded in a 6-coordinate geometry to one O(11), one O(12), one O(14), one O(20), one O(21), and one O(9) atom. There are three inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(10), one O(15), one O(18), one O(19), and one O(24) 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. In the second V site, V(2) is bonded to one O(13), one O(17), one O(23), one O(4), one O(6), and one O(8) 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. In the third V site, V(3) is bonded to one O(14), one O(20), one O(21), one O(22), one O(3), and one O(5) 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(10), one O(2), one O(21), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra, and  a cornercorner with one V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 17-45°. In the second P site, P(2) is bonded to one O(12), one O(18), one O(4), and one O(5) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra, and  a cornercorner with one V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 17-45°. In the third P site, P(3) is bonded to one O(17), one O(19), one O(3), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra, and  a cornercorner with one V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 15-42°. In the fourth P site, P(4) is bonded to one O(14), one O(23), one O(24), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra, and  a cornercorner with one V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 15-42°. In the fifth P site, P(5) is bonded to one O(1), one O(11), one O(13), and one O(22) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra, and  a cornercorner with one V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 17-45°. In the sixth P site, P(6) is bonded to one O(15), one O(16), one O(20), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra, and  a cornercorner with one V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 17-45°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(1), one V(1), and one P(5) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Li(1) and one P(1) atom. In the third O site, O(3) is bonded in a linear geometry to one V(3) and one P(3) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one V(2) and one P(2) atom. In the fifth O site, O(5) is bonded in a linear geometry to one V(3) and one P(2) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one V(2) and one P(6) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Li(1) and one P(4) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one V(2) and one P(1) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one Li(3) and one P(3) atom. In the tenth O site, O(10) is bonded in a linear geometry to one V(1) and one P(1) atom. In the eleventh O site, O(11) is bonded in a bent 120 degrees geometry to one Li(3) and one P(5) atom. In the twelfth O site, O(12) is bonded in a bent 120 degrees geometry to one Li(3) and one P(2) atom. In the thirteenth O site, O(13) is bonded in a bent 150 degrees geometry to one V(2) and one P(5) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one Li(3), one V(3), and one P(4) atom. In the fifteenth O site, O(15) is bonded in a linear geometry to one V(1) and one P(6) atom. In the sixteenth O site, O(16) is bonded in a bent 120 degrees geometry to one Li(1) and one P(6) atom. In the seventeenth O site, O(17) is bonded in a bent 150 degrees geometry to one V(2) and one P(3) atom. In the eighteenth O site, O(18) is bonded in a 3-coordinate geometry to one Li(1), one V(1), and one P(2) atom. In the nineteenth O site, O(19) is bonded in a 3-coordinate geometry to one Li(1), one V(1), and one P(3) atom. In the twentieth O site, O(20) is bonded in a 3-coordinate geometry to one Li(3), one V(3), and one P(6) atom. In the twenty-first O site, O(21) is bonded in a 3-coordinate geometry to one Li(3), one V(3), and one P(1) atom. In the twenty-second O site, O(22) is bonded in a linear geometry to one V(3) and one P(5) atom. In the twenty-third O site, O(23) is bonded in a bent 150 degrees geometry to one V(2) and one P(4) atom. In the twenty-fourth O site, O(24) is bonded in a linear geometry to one V(1) and one P(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiV(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.241
_cell_length_b   8.428
_cell_length_c   8.442
_cell_angle_alpha   119.870
_cell_angle_beta   90.254
_cell_angle_gamma   90.390
_symmetry_Int_Tables_number   1
_cell_volume   446.736
_cell_formula_units_Z   3
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  0.497  0.328  0.661  1.0
  Li  Li1  1  0.507  0.001  0.995  1.0
  Li  Li2  1  0.503  0.672  0.339  1.0
  V  V3  1  0.073  0.333  0.667  1.0
  V  V4  1  0.000  1.000  0.000  1.0
  V  V5  1  0.927  0.667  0.334  1.0
  P  P6  1  0.771  0.035  0.353  1.0
  P  P7  1  0.229  0.358  0.321  1.0
  P  P8  1  0.230  0.683  0.039  1.0
  P  P9  1  0.770  0.316  0.961  1.0
  P  P10  1  0.229  0.965  0.647  1.0
  P  P11  1  0.771  0.642  0.679  1.0
  O  O12  1  0.239  0.137  0.624  1.0
  O  O13  1  0.595  0.140  0.396  1.0
  O  O14  1  0.070  0.692  0.168  1.0
  O  O15  1  0.160  0.156  0.193  1.0
  O  O16  1  0.065  0.477  0.316  1.0
  O  O17  1  0.838  0.844  0.807  1.0
  O  O18  1  0.590  0.256  0.859  1.0
  O  O19  1  0.838  0.960  0.152  1.0
  O  O20  1  0.409  0.743  0.141  1.0
  O  O21  1  0.935  0.162  0.473  1.0
  O  O22  1  0.405  0.861  0.605  1.0
  O  O23  1  0.404  0.405  0.261  1.0
  O  O24  1  0.161  0.040  0.849  1.0
  O  O25  1  0.766  0.512  0.132  1.0
  O  O26  1  0.935  0.523  0.684  1.0
  O  O27  1  0.595  0.594  0.739  1.0
  O  O28  1  0.161  0.810  0.964  1.0
  O  O29  1  0.240  0.378  0.515  1.0
  O  O30  1  0.234  0.488  0.868  1.0
  O  O31  1  0.760  0.622  0.485  1.0
  O  O32  1  0.761  0.863  0.376  1.0
  O  O33  1  0.065  0.838  0.527  1.0
  O  O34  1  0.838  0.190  0.036  1.0
  O  O35  1  0.930  0.308  0.832  1.0
[/CIF]
.
The material described by LiLi2V3(PO4)6 crystallizes in the triclinic P1 space group. The structure consists of one 7439-93-2 atom inside a Li2V3(PO4)6 framework. In the Li2V3(PO4)6 framework, there are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to one O(1), one O(16), one O(18), one O(19), one O(2), and one O(7) atom. In the second Li site, Li(3) is bonded in a 6-coordinate geometry to one O(11), one O(12), one O(14), one O(20), one O(21), and one O(9) atom. There are three inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(10), one O(15), one O(18), one O(19), and one O(24) 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. In the second V site, V(2) is bonded to one O(13), one O(17), one O(23), one O(4), one O(6), and one O(8) 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. In the third V site, V(3) is bonded to one O(14), one O(20), one O(21), one O(22), one O(3), and one O(5) 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(10), one O(2), one O(21), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra, and  a cornercorner with one V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 17-45°. In the second P site, P(2) is bonded to one O(12), one O(18), one O(4), and one O(5) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra, and  a cornercorner with one V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 17-45°. In the third P site, P(3) is bonded to one O(17), one O(19), one O(3), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra, and  a cornercorner with one V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 15-42°. In the fourth P site, P(4) is bonded to one O(14), one O(23), one O(24), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra, and  a cornercorner with one V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 15-42°. In the fifth P site, P(5) is bonded to one O(1), one O(11), one O(13), and one O(22) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra, and  a cornercorner with one V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 17-45°. In the sixth P site, P(6) is bonded to one O(15), one O(16), one O(20), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra, and  a cornercorner with one V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 17-45°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(1), one V(1), and one P(5) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Li(1) and one P(1) atom. In the third O site, O(3) is bonded in a linear geometry to one V(3) and one P(3) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one V(2) and one P(2) atom. In the fifth O site, O(5) is bonded in a linear geometry to one V(3) and one P(2) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one V(2) and one P(6) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Li(1) and one P(4) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one V(2) and one P(1) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one Li(3) and one P(3) atom. In the tenth O site, O(10) is bonded in a linear geometry to one V(1) and one P(1) atom. In the eleventh O site, O(11) is bonded in a bent 120 degrees geometry to one Li(3) and one P(5) atom. In the twelfth O site, O(12) is bonded in a bent 120 degrees geometry to one Li(3) and one P(2) atom. In the thirteenth O site, O(13) is bonded in a bent 150 degrees geometry to one V(2) and one P(5) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one Li(3), one V(3), and one P(4) atom. In the fifteenth O site, O(15) is bonded in a linear geometry to one V(1) and one P(6) atom. In the sixteenth O site, O(16) is bonded in a bent 120 degrees geometry to one Li(1) and one P(6) atom. In the seventeenth O site, O(17) is bonded in a bent 150 degrees geometry to one V(2) and one P(3) atom. In the eighteenth O site, O(18) is bonded in a 3-coordinate geometry to one Li(1), one V(1), and one P(2) atom. In the nineteenth O site, O(19) is bonded in a 3-coordinate geometry to one Li(1), one V(1), and one P(3) atom. In the twentieth O site, O(20) is bonded in a 3-coordinate geometry to one Li(3), one V(3), and one P(6) atom. In the twenty-first O site, O(21) is bonded in a 3-coordinate geometry to one Li(3), one V(3), and one P(1) atom. In the twenty-second O site, O(22) is bonded in a linear geometry to one V(3) and one P(5) atom. In the twenty-third O site, O(23) is bonded in a bent 150 degrees geometry to one V(2) and one P(4) atom. In the twenty-fourth O site, O(24) is bonded in a linear geometry to one V(1) and one P(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiV(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.241
_cell_length_b   8.428
_cell_length_c   8.442
_cell_angle_alpha   119.870
_cell_angle_beta   90.254
_cell_angle_gamma   90.390
_symmetry_Int_Tables_number   1
_cell_volume   446.736
_cell_formula_units_Z   3
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  0.497  0.328  0.661  1.0
  Li  Li1  1  0.507  0.001  0.995  1.0
  Li  Li2  1  0.503  0.672  0.339  1.0
  V  V3  1  0.073  0.333  0.667  1.0
  V  V4  1  0.000  1.000  0.000  1.0
  V  V5  1  0.927  0.667  0.334  1.0
  P  P6  1  0.771  0.035  0.353  1.0
  P  P7  1  0.229  0.358  0.321  1.0
  P  P8  1  0.230  0.683  0.039  1.0
  P  P9  1  0.770  0.316  0.961  1.0
  P  P10  1  0.229  0.965  0.647  1.0
  P  P11  1  0.771  0.642  0.679  1.0
  O  O12  1  0.239  0.137  0.624  1.0
  O  O13  1  0.595  0.140  0.396  1.0
  O  O14  1  0.070  0.692  0.168  1.0
  O  O15  1  0.160  0.156  0.193  1.0
  O  O16  1  0.065  0.477  0.316  1.0
  O  O17  1  0.838  0.844  0.807  1.0
  O  O18  1  0.590  0.256  0.859  1.0
  O  O19  1  0.838  0.960  0.152  1.0
  O  O20  1  0.409  0.743  0.141  1.0
  O  O21  1  0.935  0.162  0.473  1.0
  O  O22  1  0.405  0.861  0.605  1.0
  O  O23  1  0.404  0.405  0.261  1.0
  O  O24  1  0.161  0.040  0.849  1.0
  O  O25  1  0.766  0.512  0.132  1.0
  O  O26  1  0.935  0.523  0.684  1.0
  O  O27  1  0.595  0.594  0.739  1.0
  O  O28  1  0.161  0.810  0.964  1.0
  O  O29  1  0.240  0.378  0.515  1.0
  O  O30  1  0.234  0.488  0.868  1.0
  O  O31  1  0.760  0.622  0.485  1.0
  O  O32  1  0.761  0.863  0.376  1.0
  O  O33  1  0.065  0.838  0.527  1.0
  O  O34  1  0.838  0.190  0.036  1.0
  O  O35  1  0.930  0.308  0.832  1.0
[/CIF]
.