The material described by Li9V4(PO4)6 crystallizes in the triclinic P1 space group. There are nine inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(10), one O(2), one O(22), and one O(8) atom to form LiO4 tetrahedra that share  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one V(3)O6 octahedra,  a cornercorner with one Li(4)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra,  a cornercorner with one Li(2)O4 trigonal pyramid, and  an edgeedge with one V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 67-71°. In the second Li site, Li(2) is bonded to one O(13), one O(18), one O(2), and one O(6) atom to form LiO4 trigonal pyramids that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(4)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(6)O4 tetrahedra,  a cornercorner with one P(1)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  an edgeedge with one V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-67°. In the third Li site, Li(3) is bonded in a 4-coordinate geometry to one O(1), one O(13), one O(24), and one O(5) atom. In the fourth Li site, Li(4) is bonded to one O(14), one O(22), one O(7), and one O(9) atom to form LiO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(4)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra,  a cornercorner with one Li(8)O4 trigonal pyramid, and  an edgeedge with one V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 63-69°. In the fifth Li site, Li(5) is bonded in a distorted T-shaped geometry to one O(10), one O(12), and one O(16) atom. In the sixth Li site, Li(6) is bonded to one O(11), one O(16), one O(18), and one O(3) atom to form LiO4 tetrahedra that share  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one V(3)O6 octahedra,  a cornercorner with one Li(9)O4 tetrahedra,  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(6)O4 tetrahedra,  a cornercorner with one Li(2)O4 trigonal pyramid, and  an edgeedge with one V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 63-72°. In the seventh Li site, Li(7) is bonded in a 4-coordinate geometry to one O(1), one O(12), one O(14), one O(20), and one O(24) atom. In the eighth Li site, Li(8) is bonded to one O(12), one O(19), one O(23), and one O(7) atom to form LiO4 trigonal pyramids that share  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one V(3)O6 octahedra,  a cornercorner with one Li(4)O4 tetrahedra,  a cornercorner with one Li(9)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(6)O4 tetrahedra, and  an edgeedge with one V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-69°. In the ninth Li site, Li(9) is bonded to one O(15), one O(17), one O(23), and one O(3) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(4)O6 octahedra,  a cornercorner with one Li(6)O4 tetrahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra,  a cornercorner with one Li(8)O4 trigonal pyramid, and  an edgeedge with one V(2)O6 octahedra. The corner-sharing octahedral tilt angles are 68°. There are four inequivalent V sites. In the first V site, V(1) is bonded to one O(10), one O(12), one O(16), one O(2), one O(3), and one O(7) atom to form distorted VO6 octahedra that share  a cornercorner with one Li(4)O4 tetrahedra,  a cornercorner with one Li(9)O4 tetrahedra,  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,  a cornercorner with one P(6)O4 tetrahedra,  a cornercorner with one Li(2)O4 trigonal pyramid,  an edgeedge with one Li(1)O4 tetrahedra,  an edgeedge with one Li(6)O4 tetrahedra, and  an edgeedge with one Li(8)O4 trigonal pyramid. In the second V site, V(2) is bonded to one O(13), one O(15), one O(18), one O(22), one O(23), and one O(9) atom to form VO6 octahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(6)O4 tetrahedra,  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,  a cornercorner with one P(6)O4 tetrahedra,  a cornercorner with one Li(8)O4 trigonal pyramid,  an edgeedge with one Li(4)O4 tetrahedra,  an edgeedge with one Li(9)O4 tetrahedra, and  an edgeedge with one Li(2)O4 trigonal pyramid. In the third V site, V(3) is bonded to one O(1), one O(11), one O(19), one O(4), one O(5), and one O(8) atom to form VO6 octahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(6)O4 tetrahedra,  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,  a cornercorner with one P(6)O4 tetrahedra, and  a cornercorner with one Li(8)O4 trigonal pyramid. In the fourth V site, V(4) is bonded to one O(14), one O(17), one O(20), one O(21), one O(24), and one O(6) atom to form VO6 octahedra that share  a cornercorner with one Li(4)O4 tetrahedra,  a cornercorner with one Li(9)O4 tetrahedra,  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,  a cornercorner with one P(6)O4 tetrahedra, and  a cornercorner with one Li(2)O4 trigonal pyramid. There are six inequivalent P sites. In the first P site, P(1) is bonded to one O(3), one O(4), one O(6), 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,  a cornercorner with one V(4)O6 octahedra,  a cornercorner with one Li(4)O4 tetrahedra,  a cornercorner with one Li(6)O4 tetrahedra,  a cornercorner with one Li(9)O4 tetrahedra, and  a cornercorner with one Li(2)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 21-58°. In the second P site, P(2) is bonded to one O(10), one O(11), one O(23), and one O(24) 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,  a cornercorner with one V(4)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(6)O4 tetrahedra,  a cornercorner with one Li(9)O4 tetrahedra, and  a cornercorner with one Li(8)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 26-49°. In the third P site, P(3) is bonded to one O(12), one O(18), one O(20), 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,  a cornercorner with one V(4)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(6)O4 tetrahedra,  a cornercorner with one Li(2)O4 trigonal pyramid, and  a cornercorner with one Li(8)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 21-52°. In the fourth P site, P(4) is bonded to one O(13), one O(17), one O(5), 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,  a cornercorner with one V(4)O6 octahedra,  a cornercorner with one Li(4)O4 tetrahedra,  a cornercorner with one Li(9)O4 tetrahedra,  a cornercorner with one Li(2)O4 trigonal pyramid, and  a cornercorner with one Li(8)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 22-54°. In the fifth P site, P(5) is bonded to one O(1), one O(14), one O(15), and one O(2) 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,  a cornercorner with one V(4)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra,  a cornercorner with one Li(9)O4 tetrahedra, and  a cornercorner with one Li(2)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 26-54°. In the sixth P site, P(6) is bonded to one O(16), one O(19), one O(21), 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,  a cornercorner with one V(3)O6 octahedra,  a cornercorner with one V(4)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra,  a cornercorner with one Li(6)O4 tetrahedra, and  a cornercorner with one Li(8)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 20-57°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded to one Li(3), one Li(7), one V(3), and one P(5) atom to form distorted corner-sharing OLi2VP trigonal pyramids. In the second O site, O(2) is bonded to one Li(1), one Li(2), one V(1), and one P(5) atom to form distorted corner-sharing OLi2VP tetrahedra. In the third O site, O(3) is bonded to one Li(6), one Li(9), one V(1), and one P(1) atom to form corner-sharing OLi2VP tetrahedra. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one V(3) and one P(1) atom. In the fifth O site, O(5) is bonded in a T-shaped geometry to one Li(3), one V(3), and one P(4) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(2), one V(4), and one P(1) atom. In the seventh O site, O(7) is bonded to one Li(4), one Li(8), one V(1), and one P(4) atom to form corner-sharing OLi2VP tetrahedra. In the eighth O site, O(8) is bonded in a trigonal planar geometry to one Li(1), one V(3), and one P(3) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Li(4), one V(2), and one P(1) atom. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Li(1), one Li(5), one V(1), and one P(2) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Li(6), one V(3), and one P(2) atom. In the twelfth O site, O(12) is bonded in a 5-coordinate geometry to one Li(5), one Li(7), one Li(8), one V(1), and one P(3) atom. In the thirteenth O site, O(13) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Li(3), one V(2), and one P(4) atom. In the fourteenth O site, O(14) is bonded in a 4-coordinate geometry to one Li(4), one Li(7), one V(4), and one P(5) atom. In the fifteenth O site, O(15) is bonded in a 3-coordinate geometry to one Li(9), one V(2), and one P(5) atom. In the sixteenth O site, O(16) is bonded in a 4-coordinate geometry to one Li(5), one Li(6), one V(1), and one P(6) atom. In the seventeenth O site, O(17) is bonded in a trigonal planar geometry to one Li(9), one V(4), and one P(4) atom. In the eighteenth O site, O(18) is bonded to one Li(2), one Li(6), one V(2), and one P(3) atom to form distorted corner-sharing OLi2VP tetrahedra. In the nineteenth O site, O(19) is bonded in a distorted trigonal planar geometry to one Li(8), one V(3), and one P(6) atom. In the twentieth O site, O(20) is bonded in a T-shaped geometry to one Li(7), one V(4), and one P(3) atom. In the twenty-first O site, O(21) is bonded in a bent 150 degrees geometry to one V(4) and one P(6) atom. In the twenty-second O site, O(22) is bonded to one Li(1), one Li(4), one V(2), and one P(6) atom to form corner-sharing OLi2VP tetrahedra. In the twenty-third O site, O(23) is bonded to one Li(8), one Li(9), one V(2), and one P(2) atom to form distorted corner-sharing OLi2VP tetrahedra. In the twenty-fourth O site, O(24) is bonded in a 4-coordinate geometry to one Li(3), one Li(7), one V(4), and one P(2) atom. is represented by the CIF card [CIF]
data_Li9V4(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.487
_cell_length_b   8.496
_cell_length_c   9.299
_cell_angle_alpha   63.042
_cell_angle_beta   62.975
_cell_angle_gamma   60.076
_symmetry_Int_Tables_number   1
_cell_volume   494.870
_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  0.729  0.339  0.862  1.0
  Li  Li1  1  0.694  0.930  0.107  1.0
  Li  Li2  1  0.468  0.903  0.413  1.0
  Li  Li3  1  0.923  0.273  0.141  1.0
  Li  Li4  1  0.444  0.458  0.648  1.0
  Li  Li5  1  0.070  0.728  0.868  1.0
  Li  Li6  1  0.537  0.092  0.577  1.0
  Li  Li7  1  0.301  0.065  0.896  1.0
  Li  Li8  1  0.274  0.656  0.147  1.0
  V  V9  1  0.341  0.343  0.972  1.0
  V  V10  1  0.653  0.653  0.044  1.0
  V  V11  1  0.130  0.162  0.562  1.0
  V  V12  1  0.872  0.838  0.434  1.0
  P  P13  1  0.955  0.549  0.247  1.0
  P  P14  1  0.446  0.753  0.754  1.0
  P  P15  1  0.748  0.048  0.746  1.0
  P  P16  1  0.252  0.955  0.252  1.0
  P  P17  1  0.554  0.246  0.244  1.0
  P  P18  1  0.047  0.452  0.751  1.0
  O  O19  1  0.409  0.176  0.409  1.0
  O  O20  1  0.561  0.201  0.094  1.0
  O  O21  1  0.143  0.559  0.097  1.0
  O  O22  1  0.001  0.406  0.410  1.0
  O  O23  1  0.196  0.003  0.414  1.0
  O  O24  1  0.840  0.754  0.269  1.0
  O  O25  1  0.204  0.140  0.102  1.0
  O  O26  1  0.855  0.164  0.724  1.0
  O  O27  1  0.839  0.500  0.197  1.0
  O  O28  1  0.496  0.538  0.790  1.0
  O  O29  1  0.246  0.871  0.727  1.0
  O  O30  1  0.527  0.174  0.782  1.0
  O  O31  1  0.472  0.843  0.208  1.0
  O  O32  1  0.753  0.127  0.274  1.0
  O  O33  1  0.504  0.459  0.200  1.0
  O  O34  1  0.176  0.499  0.792  1.0
  O  O35  1  0.147  0.838  0.274  1.0
  O  O36  1  0.787  0.866  0.899  1.0
  O  O37  1  0.162  0.247  0.729  1.0
  O  O38  1  0.801  0.999  0.587  1.0
  O  O39  1  0.001  0.596  0.590  1.0
  O  O40  1  0.864  0.443  0.904  1.0
  O  O41  1  0.442  0.791  0.906  1.0
  O  O42  1  0.591  0.822  0.589  1.0
[/CIF]
.
The material described by Li9V4(PO4)6 crystallizes in the triclinic P1 space group. There are nine inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(10), one O(2), one O(22), and one O(8) atom to form LiO4 tetrahedra that share  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one V(3)O6 octahedra,  a cornercorner with one Li(4)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra,  a cornercorner with one Li(2)O4 trigonal pyramid, and  an edgeedge with one V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 67-71°. In the second Li site, Li(2) is bonded to one O(13), one O(18), one O(2), and one O(6) atom to form LiO4 trigonal pyramids that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(4)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(6)O4 tetrahedra,  a cornercorner with one P(1)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  an edgeedge with one V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-67°. In the third Li site, Li(3) is bonded in a 4-coordinate geometry to one O(1), one O(13), one O(24), and one O(5) atom. In the fourth Li site, Li(4) is bonded to one O(14), one O(22), one O(7), and one O(9) atom to form LiO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(4)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra,  a cornercorner with one Li(8)O4 trigonal pyramid, and  an edgeedge with one V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 63-69°. In the fifth Li site, Li(5) is bonded in a distorted T-shaped geometry to one O(10), one O(12), and one O(16) atom. In the sixth Li site, Li(6) is bonded to one O(11), one O(16), one O(18), and one O(3) atom to form LiO4 tetrahedra that share  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one V(3)O6 octahedra,  a cornercorner with one Li(9)O4 tetrahedra,  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(6)O4 tetrahedra,  a cornercorner with one Li(2)O4 trigonal pyramid, and  an edgeedge with one V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 63-72°. In the seventh Li site, Li(7) is bonded in a 4-coordinate geometry to one O(1), one O(12), one O(14), one O(20), and one O(24) atom. In the eighth Li site, Li(8) is bonded to one O(12), one O(19), one O(23), and one O(7) atom to form LiO4 trigonal pyramids that share  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one V(3)O6 octahedra,  a cornercorner with one Li(4)O4 tetrahedra,  a cornercorner with one Li(9)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(6)O4 tetrahedra, and  an edgeedge with one V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-69°. In the ninth Li site, Li(9) is bonded to one O(15), one O(17), one O(23), and one O(3) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(4)O6 octahedra,  a cornercorner with one Li(6)O4 tetrahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra,  a cornercorner with one Li(8)O4 trigonal pyramid, and  an edgeedge with one V(2)O6 octahedra. The corner-sharing octahedral tilt angles are 68°. There are four inequivalent V sites. In the first V site, V(1) is bonded to one O(10), one O(12), one O(16), one O(2), one O(3), and one O(7) atom to form distorted VO6 octahedra that share  a cornercorner with one Li(4)O4 tetrahedra,  a cornercorner with one Li(9)O4 tetrahedra,  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,  a cornercorner with one P(6)O4 tetrahedra,  a cornercorner with one Li(2)O4 trigonal pyramid,  an edgeedge with one Li(1)O4 tetrahedra,  an edgeedge with one Li(6)O4 tetrahedra, and  an edgeedge with one Li(8)O4 trigonal pyramid. In the second V site, V(2) is bonded to one O(13), one O(15), one O(18), one O(22), one O(23), and one O(9) atom to form VO6 octahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(6)O4 tetrahedra,  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,  a cornercorner with one P(6)O4 tetrahedra,  a cornercorner with one Li(8)O4 trigonal pyramid,  an edgeedge with one Li(4)O4 tetrahedra,  an edgeedge with one Li(9)O4 tetrahedra, and  an edgeedge with one Li(2)O4 trigonal pyramid. In the third V site, V(3) is bonded to one O(1), one O(11), one O(19), one O(4), one O(5), and one O(8) atom to form VO6 octahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(6)O4 tetrahedra,  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,  a cornercorner with one P(6)O4 tetrahedra, and  a cornercorner with one Li(8)O4 trigonal pyramid. In the fourth V site, V(4) is bonded to one O(14), one O(17), one O(20), one O(21), one O(24), and one O(6) atom to form VO6 octahedra that share  a cornercorner with one Li(4)O4 tetrahedra,  a cornercorner with one Li(9)O4 tetrahedra,  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,  a cornercorner with one P(6)O4 tetrahedra, and  a cornercorner with one Li(2)O4 trigonal pyramid. There are six inequivalent P sites. In the first P site, P(1) is bonded to one O(3), one O(4), one O(6), 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,  a cornercorner with one V(4)O6 octahedra,  a cornercorner with one Li(4)O4 tetrahedra,  a cornercorner with one Li(6)O4 tetrahedra,  a cornercorner with one Li(9)O4 tetrahedra, and  a cornercorner with one Li(2)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 21-58°. In the second P site, P(2) is bonded to one O(10), one O(11), one O(23), and one O(24) 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,  a cornercorner with one V(4)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(6)O4 tetrahedra,  a cornercorner with one Li(9)O4 tetrahedra, and  a cornercorner with one Li(8)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 26-49°. In the third P site, P(3) is bonded to one O(12), one O(18), one O(20), 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,  a cornercorner with one V(4)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(6)O4 tetrahedra,  a cornercorner with one Li(2)O4 trigonal pyramid, and  a cornercorner with one Li(8)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 21-52°. In the fourth P site, P(4) is bonded to one O(13), one O(17), one O(5), 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,  a cornercorner with one V(4)O6 octahedra,  a cornercorner with one Li(4)O4 tetrahedra,  a cornercorner with one Li(9)O4 tetrahedra,  a cornercorner with one Li(2)O4 trigonal pyramid, and  a cornercorner with one Li(8)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 22-54°. In the fifth P site, P(5) is bonded to one O(1), one O(14), one O(15), and one O(2) 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,  a cornercorner with one V(4)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra,  a cornercorner with one Li(9)O4 tetrahedra, and  a cornercorner with one Li(2)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 26-54°. In the sixth P site, P(6) is bonded to one O(16), one O(19), one O(21), 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,  a cornercorner with one V(3)O6 octahedra,  a cornercorner with one V(4)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra,  a cornercorner with one Li(6)O4 tetrahedra, and  a cornercorner with one Li(8)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 20-57°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded to one Li(3), one Li(7), one V(3), and one P(5) atom to form distorted corner-sharing OLi2VP trigonal pyramids. In the second O site, O(2) is bonded to one Li(1), one Li(2), one V(1), and one P(5) atom to form distorted corner-sharing OLi2VP tetrahedra. In the third O site, O(3) is bonded to one Li(6), one Li(9), one V(1), and one P(1) atom to form corner-sharing OLi2VP tetrahedra. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one V(3) and one P(1) atom. In the fifth O site, O(5) is bonded in a T-shaped geometry to one Li(3), one V(3), and one P(4) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(2), one V(4), and one P(1) atom. In the seventh O site, O(7) is bonded to one Li(4), one Li(8), one V(1), and one P(4) atom to form corner-sharing OLi2VP tetrahedra. In the eighth O site, O(8) is bonded in a trigonal planar geometry to one Li(1), one V(3), and one P(3) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Li(4), one V(2), and one P(1) atom. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Li(1), one Li(5), one V(1), and one P(2) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Li(6), one V(3), and one P(2) atom. In the twelfth O site, O(12) is bonded in a 5-coordinate geometry to one Li(5), one Li(7), one Li(8), one V(1), and one P(3) atom. In the thirteenth O site, O(13) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Li(3), one V(2), and one P(4) atom. In the fourteenth O site, O(14) is bonded in a 4-coordinate geometry to one Li(4), one Li(7), one V(4), and one P(5) atom. In the fifteenth O site, O(15) is bonded in a 3-coordinate geometry to one Li(9), one V(2), and one P(5) atom. In the sixteenth O site, O(16) is bonded in a 4-coordinate geometry to one Li(5), one Li(6), one V(1), and one P(6) atom. In the seventeenth O site, O(17) is bonded in a trigonal planar geometry to one Li(9), one V(4), and one P(4) atom. In the eighteenth O site, O(18) is bonded to one Li(2), one Li(6), one V(2), and one P(3) atom to form distorted corner-sharing OLi2VP tetrahedra. In the nineteenth O site, O(19) is bonded in a distorted trigonal planar geometry to one Li(8), one V(3), and one P(6) atom. In the twentieth O site, O(20) is bonded in a T-shaped geometry to one Li(7), one V(4), and one P(3) atom. In the twenty-first O site, O(21) is bonded in a bent 150 degrees geometry to one V(4) and one P(6) atom. In the twenty-second O site, O(22) is bonded to one Li(1), one Li(4), one V(2), and one P(6) atom to form corner-sharing OLi2VP tetrahedra. In the twenty-third O site, O(23) is bonded to one Li(8), one Li(9), one V(2), and one P(2) atom to form distorted corner-sharing OLi2VP tetrahedra. In the twenty-fourth O site, O(24) is bonded in a 4-coordinate geometry to one Li(3), one Li(7), one V(4), and one P(2) atom. is represented by the CIF card [CIF]
data_Li9V4(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.487
_cell_length_b   8.496
_cell_length_c   9.299
_cell_angle_alpha   63.042
_cell_angle_beta   62.975
_cell_angle_gamma   60.076
_symmetry_Int_Tables_number   1
_cell_volume   494.870
_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  0.729  0.339  0.862  1.0
  Li  Li1  1  0.694  0.930  0.107  1.0
  Li  Li2  1  0.468  0.903  0.413  1.0
  Li  Li3  1  0.923  0.273  0.141  1.0
  Li  Li4  1  0.444  0.458  0.648  1.0
  Li  Li5  1  0.070  0.728  0.868  1.0
  Li  Li6  1  0.537  0.092  0.577  1.0
  Li  Li7  1  0.301  0.065  0.896  1.0
  Li  Li8  1  0.274  0.656  0.147  1.0
  V  V9  1  0.341  0.343  0.972  1.0
  V  V10  1  0.653  0.653  0.044  1.0
  V  V11  1  0.130  0.162  0.562  1.0
  V  V12  1  0.872  0.838  0.434  1.0
  P  P13  1  0.955  0.549  0.247  1.0
  P  P14  1  0.446  0.753  0.754  1.0
  P  P15  1  0.748  0.048  0.746  1.0
  P  P16  1  0.252  0.955  0.252  1.0
  P  P17  1  0.554  0.246  0.244  1.0
  P  P18  1  0.047  0.452  0.751  1.0
  O  O19  1  0.409  0.176  0.409  1.0
  O  O20  1  0.561  0.201  0.094  1.0
  O  O21  1  0.143  0.559  0.097  1.0
  O  O22  1  0.001  0.406  0.410  1.0
  O  O23  1  0.196  0.003  0.414  1.0
  O  O24  1  0.840  0.754  0.269  1.0
  O  O25  1  0.204  0.140  0.102  1.0
  O  O26  1  0.855  0.164  0.724  1.0
  O  O27  1  0.839  0.500  0.197  1.0
  O  O28  1  0.496  0.538  0.790  1.0
  O  O29  1  0.246  0.871  0.727  1.0
  O  O30  1  0.527  0.174  0.782  1.0
  O  O31  1  0.472  0.843  0.208  1.0
  O  O32  1  0.753  0.127  0.274  1.0
  O  O33  1  0.504  0.459  0.200  1.0
  O  O34  1  0.176  0.499  0.792  1.0
  O  O35  1  0.147  0.838  0.274  1.0
  O  O36  1  0.787  0.866  0.899  1.0
  O  O37  1  0.162  0.247  0.729  1.0
  O  O38  1  0.801  0.999  0.587  1.0
  O  O39  1  0.001  0.596  0.590  1.0
  O  O40  1  0.864  0.443  0.904  1.0
  O  O41  1  0.442  0.791  0.906  1.0
  O  O42  1  0.591  0.822  0.589  1.0
[/CIF]
.