The material described by Li3V4(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 6-coordinate geometry to one O(16), one O(18), one O(20), one O(5), one O(7), and one O(9) atom. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to one O(12), one O(14), one O(17), one O(4), one O(5), and one O(7) atom. In the third Li site, Li(3) is bonded in a 6-coordinate geometry to one O(11), one O(14), one O(19), one O(21), one O(4), and one O(6) atom. There are four inequivalent V sites. In the first V site, V(1) is bonded to one O(12), one O(16), one O(2), one O(3), one O(5), and one O(7) 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(1), one O(10), one O(14), one O(17), one O(4), 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. In the third V site, V(3) is bonded to one O(11), one O(15), one O(19), one O(21), one O(24), 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 fourth V site, V(4) is bonded to one O(13), one O(18), one O(20), one O(22), one O(23), and one O(9) 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(14), one O(22), one O(24), 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,  a cornercorner with one V(3)O6 octahedra, and  a cornercorner with one V(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-47°. In the second P site, P(2) is bonded to one O(16), one O(23), one O(4), 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,  a cornercorner with one V(3)O6 octahedra, and  a cornercorner with one V(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-41°. In the third P site, P(3) is bonded to one O(13), one O(15), one O(6), 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,  a cornercorner with one V(3)O6 octahedra, and  a cornercorner with one V(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 18-47°. In the fourth P site, P(4) is bonded to one O(10), one O(12), one O(18), and one O(19) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one V(3)O6 octahedra, and  a cornercorner with one V(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 15-47°. In the fifth P site, P(5) is bonded to one O(17), one O(2), one O(21), 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,  a cornercorner with one V(3)O6 octahedra, and  a cornercorner with one V(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 22-38°. In the sixth P site, P(6) is bonded to one O(1), one O(11), one O(20), and one O(3) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one V(3)O6 octahedra, and  a cornercorner with one V(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-46°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one V(2) and one P(6) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one V(1) and one P(5) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one V(1) and one P(6) atom. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Li(3), one V(2), and one P(2) atom. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), one V(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(3), one V(2), and one P(3) atom. In the seventh O site, O(7) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), one V(1), and one P(3) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one V(3) and one P(2) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Li(1), one V(4), and one P(5) atom. In the tenth O site, O(10) is bonded in a linear geometry to one V(2) and one P(4) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Li(3), one V(3), and one P(6) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Li(2), one V(1), and one P(4) atom. In the thirteenth O site, O(13) is bonded in a bent 150 degrees geometry to one V(4) and one P(3) atom. In the fourteenth O site, O(14) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(3), one V(2), and one P(1) atom. In the fifteenth O site, O(15) is bonded in a bent 150 degrees geometry to one V(3) and one P(3) atom. In the sixteenth O site, O(16) is bonded in a 3-coordinate geometry to one Li(1), one V(1), and one P(2) atom. In the seventeenth O site, O(17) is bonded in a distorted T-shaped geometry to one Li(2), one V(2), and one P(5) atom. In the eighteenth O site, O(18) is bonded in a 3-coordinate geometry to one Li(1), one V(4), and one P(4) atom. In the nineteenth O site, O(19) is bonded in a 3-coordinate geometry to one Li(3), one V(3), and one P(4) atom. In the twentieth O site, O(20) is bonded in a 3-coordinate geometry to one Li(1), one V(4), 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(5) atom. In the twenty-second O site, O(22) is bonded in a bent 150 degrees geometry to one V(4) and one P(1) atom. In the twenty-third O site, O(23) is bonded in a bent 150 degrees geometry to one V(4) and one P(2) atom. In the twenty-fourth O site, O(24) is bonded in a bent 150 degrees geometry to one V(3) and one P(1) atom. is represented by the CIF card [CIF]
data_Li3V4(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.507
_cell_length_b   8.534
_cell_length_c   8.576
_cell_angle_alpha   60.638
_cell_angle_beta   60.878
_cell_angle_gamma   60.978
_symmetry_Int_Tables_number   1
_cell_volume   448.465
_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  0.515  1.000  0.982  1.0
  Li  Li1  1  0.252  0.136  0.342  1.0
  Li  Li2  1  0.993  0.509  0.501  1.0
  V  V3  1  0.643  0.138  0.142  1.0
  V  V4  1  0.856  0.365  0.351  1.0
  V  V5  1  0.136  0.637  0.648  1.0
  V  V6  1  0.363  0.862  0.855  1.0
  P  P7  1  0.250  0.459  0.036  1.0
  P  P8  1  0.961  0.038  0.749  1.0
  P  P9  1  0.540  0.745  0.468  1.0
  P  P10  1  0.452  0.251  0.538  1.0
  P  P11  1  0.047  0.958  0.250  1.0
  P  P12  1  0.747  0.546  0.960  1.0
  O  O13  1  0.814  0.513  0.118  1.0
  O  O14  1  0.877  0.995  0.206  1.0
  O  O15  1  0.684  0.383  0.012  1.0
  O  O16  1  0.954  0.225  0.574  1.0
  O  O17  1  0.406  0.262  0.061  1.0
  O  O18  1  0.735  0.585  0.442  1.0
  O  O19  1  0.534  0.916  0.280  1.0
  O  O20  1  0.998  0.873  0.696  1.0
  O  O21  1  0.235  0.936  0.081  1.0
  O  O22  1  0.627  0.306  0.480  1.0
  O  O23  1  0.909  0.559  0.767  1.0
  O  O24  1  0.467  0.192  0.387  1.0
  O  O25  1  0.514  0.808  0.623  1.0
  O  O26  1  0.090  0.440  0.234  1.0
  O  O27  1  0.377  0.678  0.524  1.0
  O  O28  1  0.771  0.060  0.910  1.0
  O  O29  1  0.027  0.123  0.297  1.0
  O  O30  1  0.446  0.088  0.732  1.0
  O  O31  1  0.262  0.416  0.563  1.0
  O  O32  1  0.586  0.739  0.943  1.0
  O  O33  1  0.068  0.767  0.416  1.0
  O  O34  1  0.313  0.622  0.987  1.0
  O  O35  1  0.129  0.005  0.800  1.0
  O  O36  1  0.180  0.490  0.885  1.0
[/CIF]
.
The material described by Li3V4(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 6-coordinate geometry to one O(16), one O(18), one O(20), one O(5), one O(7), and one O(9) atom. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to one O(12), one O(14), one O(17), one O(4), one O(5), and one O(7) atom. In the third Li site, Li(3) is bonded in a 6-coordinate geometry to one O(11), one O(14), one O(19), one O(21), one O(4), and one O(6) atom. There are four inequivalent V sites. In the first V site, V(1) is bonded to one O(12), one O(16), one O(2), one O(3), one O(5), and one O(7) 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(1), one O(10), one O(14), one O(17), one O(4), 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. In the third V site, V(3) is bonded to one O(11), one O(15), one O(19), one O(21), one O(24), 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 fourth V site, V(4) is bonded to one O(13), one O(18), one O(20), one O(22), one O(23), and one O(9) 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(14), one O(22), one O(24), 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,  a cornercorner with one V(3)O6 octahedra, and  a cornercorner with one V(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-47°. In the second P site, P(2) is bonded to one O(16), one O(23), one O(4), 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,  a cornercorner with one V(3)O6 octahedra, and  a cornercorner with one V(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-41°. In the third P site, P(3) is bonded to one O(13), one O(15), one O(6), 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,  a cornercorner with one V(3)O6 octahedra, and  a cornercorner with one V(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 18-47°. In the fourth P site, P(4) is bonded to one O(10), one O(12), one O(18), and one O(19) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one V(3)O6 octahedra, and  a cornercorner with one V(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 15-47°. In the fifth P site, P(5) is bonded to one O(17), one O(2), one O(21), 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,  a cornercorner with one V(3)O6 octahedra, and  a cornercorner with one V(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 22-38°. In the sixth P site, P(6) is bonded to one O(1), one O(11), one O(20), and one O(3) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one V(3)O6 octahedra, and  a cornercorner with one V(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-46°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one V(2) and one P(6) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one V(1) and one P(5) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one V(1) and one P(6) atom. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Li(3), one V(2), and one P(2) atom. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), one V(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(3), one V(2), and one P(3) atom. In the seventh O site, O(7) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), one V(1), and one P(3) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one V(3) and one P(2) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Li(1), one V(4), and one P(5) atom. In the tenth O site, O(10) is bonded in a linear geometry to one V(2) and one P(4) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Li(3), one V(3), and one P(6) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Li(2), one V(1), and one P(4) atom. In the thirteenth O site, O(13) is bonded in a bent 150 degrees geometry to one V(4) and one P(3) atom. In the fourteenth O site, O(14) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(3), one V(2), and one P(1) atom. In the fifteenth O site, O(15) is bonded in a bent 150 degrees geometry to one V(3) and one P(3) atom. In the sixteenth O site, O(16) is bonded in a 3-coordinate geometry to one Li(1), one V(1), and one P(2) atom. In the seventeenth O site, O(17) is bonded in a distorted T-shaped geometry to one Li(2), one V(2), and one P(5) atom. In the eighteenth O site, O(18) is bonded in a 3-coordinate geometry to one Li(1), one V(4), and one P(4) atom. In the nineteenth O site, O(19) is bonded in a 3-coordinate geometry to one Li(3), one V(3), and one P(4) atom. In the twentieth O site, O(20) is bonded in a 3-coordinate geometry to one Li(1), one V(4), 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(5) atom. In the twenty-second O site, O(22) is bonded in a bent 150 degrees geometry to one V(4) and one P(1) atom. In the twenty-third O site, O(23) is bonded in a bent 150 degrees geometry to one V(4) and one P(2) atom. In the twenty-fourth O site, O(24) is bonded in a bent 150 degrees geometry to one V(3) and one P(1) atom. is represented by the CIF card [CIF]
data_Li3V4(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.507
_cell_length_b   8.534
_cell_length_c   8.576
_cell_angle_alpha   60.638
_cell_angle_beta   60.878
_cell_angle_gamma   60.978
_symmetry_Int_Tables_number   1
_cell_volume   448.465
_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  0.515  1.000  0.982  1.0
  Li  Li1  1  0.252  0.136  0.342  1.0
  Li  Li2  1  0.993  0.509  0.501  1.0
  V  V3  1  0.643  0.138  0.142  1.0
  V  V4  1  0.856  0.365  0.351  1.0
  V  V5  1  0.136  0.637  0.648  1.0
  V  V6  1  0.363  0.862  0.855  1.0
  P  P7  1  0.250  0.459  0.036  1.0
  P  P8  1  0.961  0.038  0.749  1.0
  P  P9  1  0.540  0.745  0.468  1.0
  P  P10  1  0.452  0.251  0.538  1.0
  P  P11  1  0.047  0.958  0.250  1.0
  P  P12  1  0.747  0.546  0.960  1.0
  O  O13  1  0.814  0.513  0.118  1.0
  O  O14  1  0.877  0.995  0.206  1.0
  O  O15  1  0.684  0.383  0.012  1.0
  O  O16  1  0.954  0.225  0.574  1.0
  O  O17  1  0.406  0.262  0.061  1.0
  O  O18  1  0.735  0.585  0.442  1.0
  O  O19  1  0.534  0.916  0.280  1.0
  O  O20  1  0.998  0.873  0.696  1.0
  O  O21  1  0.235  0.936  0.081  1.0
  O  O22  1  0.627  0.306  0.480  1.0
  O  O23  1  0.909  0.559  0.767  1.0
  O  O24  1  0.467  0.192  0.387  1.0
  O  O25  1  0.514  0.808  0.623  1.0
  O  O26  1  0.090  0.440  0.234  1.0
  O  O27  1  0.377  0.678  0.524  1.0
  O  O28  1  0.771  0.060  0.910  1.0
  O  O29  1  0.027  0.123  0.297  1.0
  O  O30  1  0.446  0.088  0.732  1.0
  O  O31  1  0.262  0.416  0.563  1.0
  O  O32  1  0.586  0.739  0.943  1.0
  O  O33  1  0.068  0.767  0.416  1.0
  O  O34  1  0.313  0.622  0.987  1.0
  O  O35  1  0.129  0.005  0.800  1.0
  O  O36  1  0.180  0.490  0.885  1.0
[/CIF]
.