The material structure described by Li4V7(PO4)6 crystallizes in the monoclinic Cm space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a T-shaped geometry to one O(2) and two equivalent O(10) atoms. In the second Li site, Li(2) is bonded in a distorted T-shaped geometry to one O(14), one O(5), and one O(9) atom. In the third Li site, Li(3) is bonded in an L-shaped geometry to two equivalent O(4) atoms. There are four inequivalent V sites. In the first V site, V(1) is bonded to one O(12), one O(13), one O(14), one O(3), one O(8), and one O(9) atom to form VO6 octahedra that share  a cornercorner with one V(3)O6 octahedra, corners with two equivalent V(2)O6 octahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra,  an edgeedge with one V(4)O6 octahedra, and  an edgeedge with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 58-76°. In the second V site, V(2) is bonded to one O(1), one O(13), one O(5), one O(6), one O(7), and one O(9) atom to form distorted VO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with two equivalent V(4)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  an edgeedge with one V(2)O6 octahedra,  an edgeedge with one P(2)O4 tetrahedra, and  an edgeedge with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 57-76°. In the third V site, V(3) is bonded to one O(11), one O(2), two equivalent O(4), and two equivalent O(8) atoms to form VO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with two equivalent V(4)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 58-66°. In the fourth V site, V(4) is bonded to one O(1), one O(10), one O(12), one O(3), one O(4), and one O(5) atom to form VO6 octahedra that share  a cornercorner with one V(3)O6 octahedra, corners with two equivalent V(2)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra,  an edgeedge with one V(1)O6 octahedra, and  an edgeedge with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 57-71°. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(14), one O(3), one O(4), and one O(5) atom to form PO4 tetrahedra that share  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one V(3)O6 octahedra,  a cornercorner with one V(4)O6 octahedra, corners with two equivalent V(1)O6 octahedra, and  an edgeedge with one V(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-66°. In the second P site, P(2) is bonded to one O(2), one O(6), and two equivalent O(1) atoms to form PO4 tetrahedra that share  a cornercorner with one V(3)O6 octahedra, corners with two equivalent V(4)O6 octahedra, and edges with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-58°. In the third P site, P(3) is bonded to one O(11), one O(7), and two equivalent O(13) atoms to form PO4 tetrahedra that share  a cornercorner with one V(3)O6 octahedra, corners with two equivalent V(1)O6 octahedra, and edges with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-54°. In the fourth P site, P(4) is bonded to one O(10), one O(12), one O(8), 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, corners with two equivalent V(4)O6 octahedra, and  an edgeedge with one V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-63°. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one V(2), one V(4), and one P(2) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Li(1), one V(3), and one P(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one V(1), one V(4), and one P(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(3), one V(3), one V(4), and one P(1) atom. In the fifth O site, O(5) is bonded to one Li(2), one V(2), one V(4), and one P(1) atom to form distorted corner-sharing OLiV2P tetrahedra. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to two equivalent V(2) and one P(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to two equivalent V(2) and one P(3) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one V(1), one V(3), and one P(4) atom. In the ninth O site, O(9) is bonded to one Li(2), one V(1), one V(2), and one P(4) atom to form distorted corner-sharing OLiV2P tetrahedra. In the tenth O site, O(10) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one V(4), and one P(4) atom. In the eleventh O site, O(11) is bonded in a distorted bent 120 degrees geometry to one V(3) and one P(3) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one V(1), one V(4), and one P(4) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal planar geometry to one V(1), one V(2), and one P(3) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal planar geometry to one Li(2), one V(1), and one P(1) atom. is represented by the CIF card [CIF]
data_Li4V7(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.042
_cell_length_b   9.042
_cell_length_c   6.660
_cell_angle_alpha   81.571
_cell_angle_beta   81.571
_cell_angle_gamma   104.611
_symmetry_Int_Tables_number   1
_cell_volume   511.529
_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  0.757  0.757  0.489  1.0
  Li  Li1  1  0.549  0.242  0.530  1.0
  Li  Li2  1  0.242  0.549  0.530  1.0
  Li  Li3  1  0.062  0.062  0.549  1.0
  V  V4  1  0.971  0.361  0.192  1.0
  V  V5  1  0.361  0.971  0.192  1.0
  V  V6  1  0.617  0.376  0.997  1.0
  V  V7  1  0.376  0.617  0.997  1.0
  V  V8  1  0.998  0.998  0.001  1.0
  V  V9  1  0.646  0.018  0.809  1.0
  V  V10  1  0.018  0.646  0.809  1.0
  P  P11  1  0.288  0.901  0.711  1.0
  P  P12  1  0.901  0.288  0.711  1.0
  P  P13  1  0.687  0.687  0.041  1.0
  P  P14  1  0.303  0.303  0.966  1.0
  P  P15  1  0.717  0.088  0.284  1.0
  P  P16  1  0.088  0.717  0.284  1.0
  O  O17  1  0.606  0.779  0.895  1.0
  O  O18  1  0.779  0.606  0.895  1.0
  O  O19  1  0.788  0.788  0.164  1.0
  O  O20  1  0.963  0.390  0.866  1.0
  O  O21  1  0.390  0.963  0.866  1.0
  O  O22  1  0.110  0.898  0.767  1.0
  O  O23  1  0.898  0.110  0.767  1.0
  O  O24  1  0.721  0.277  0.728  1.0
  O  O25  1  0.277  0.721  0.728  1.0
  O  O26  1  0.550  0.550  0.179  1.0
  O  O27  1  0.437  0.437  0.812  1.0
  O  O28  1  0.112  0.896  0.214  1.0
  O  O29  1  0.896  0.112  0.214  1.0
  O  O30  1  0.262  0.705  0.279  1.0
  O  O31  1  0.705  0.262  0.279  1.0
  O  O32  1  0.668  0.982  0.498  1.0
  O  O33  1  0.982  0.668  0.498  1.0
  O  O34  1  0.197  0.197  0.855  1.0
  O  O35  1  0.615  0.020  0.134  1.0
  O  O36  1  0.020  0.615  0.134  1.0
  O  O37  1  0.391  0.213  0.103  1.0
  O  O38  1  0.213  0.391  0.103  1.0
  O  O39  1  0.354  0.010  0.500  1.0
  O  O40  1  0.010  0.354  0.500  1.0
[/CIF]
.
The material structure described by Li4V7(PO4)6 crystallizes in the monoclinic Cm space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a T-shaped geometry to one O(2) and two equivalent O(10) atoms. In the second Li site, Li(2) is bonded in a distorted T-shaped geometry to one O(14), one O(5), and one O(9) atom. In the third Li site, Li(3) is bonded in an L-shaped geometry to two equivalent O(4) atoms. There are four inequivalent V sites. In the first V site, V(1) is bonded to one O(12), one O(13), one O(14), one O(3), one O(8), and one O(9) atom to form VO6 octahedra that share  a cornercorner with one V(3)O6 octahedra, corners with two equivalent V(2)O6 octahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra,  an edgeedge with one V(4)O6 octahedra, and  an edgeedge with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 58-76°. In the second V site, V(2) is bonded to one O(1), one O(13), one O(5), one O(6), one O(7), and one O(9) atom to form distorted VO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with two equivalent V(4)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  an edgeedge with one V(2)O6 octahedra,  an edgeedge with one P(2)O4 tetrahedra, and  an edgeedge with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 57-76°. In the third V site, V(3) is bonded to one O(11), one O(2), two equivalent O(4), and two equivalent O(8) atoms to form VO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with two equivalent V(4)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 58-66°. In the fourth V site, V(4) is bonded to one O(1), one O(10), one O(12), one O(3), one O(4), and one O(5) atom to form VO6 octahedra that share  a cornercorner with one V(3)O6 octahedra, corners with two equivalent V(2)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra,  an edgeedge with one V(1)O6 octahedra, and  an edgeedge with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 57-71°. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(14), one O(3), one O(4), and one O(5) atom to form PO4 tetrahedra that share  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one V(3)O6 octahedra,  a cornercorner with one V(4)O6 octahedra, corners with two equivalent V(1)O6 octahedra, and  an edgeedge with one V(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-66°. In the second P site, P(2) is bonded to one O(2), one O(6), and two equivalent O(1) atoms to form PO4 tetrahedra that share  a cornercorner with one V(3)O6 octahedra, corners with two equivalent V(4)O6 octahedra, and edges with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-58°. In the third P site, P(3) is bonded to one O(11), one O(7), and two equivalent O(13) atoms to form PO4 tetrahedra that share  a cornercorner with one V(3)O6 octahedra, corners with two equivalent V(1)O6 octahedra, and edges with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-54°. In the fourth P site, P(4) is bonded to one O(10), one O(12), one O(8), 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, corners with two equivalent V(4)O6 octahedra, and  an edgeedge with one V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-63°. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one V(2), one V(4), and one P(2) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Li(1), one V(3), and one P(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one V(1), one V(4), and one P(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(3), one V(3), one V(4), and one P(1) atom. In the fifth O site, O(5) is bonded to one Li(2), one V(2), one V(4), and one P(1) atom to form distorted corner-sharing OLiV2P tetrahedra. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to two equivalent V(2) and one P(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to two equivalent V(2) and one P(3) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one V(1), one V(3), and one P(4) atom. In the ninth O site, O(9) is bonded to one Li(2), one V(1), one V(2), and one P(4) atom to form distorted corner-sharing OLiV2P tetrahedra. In the tenth O site, O(10) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one V(4), and one P(4) atom. In the eleventh O site, O(11) is bonded in a distorted bent 120 degrees geometry to one V(3) and one P(3) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one V(1), one V(4), and one P(4) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal planar geometry to one V(1), one V(2), and one P(3) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal planar geometry to one Li(2), one V(1), and one P(1) atom. is represented by the CIF card [CIF]
data_Li4V7(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.042
_cell_length_b   9.042
_cell_length_c   6.660
_cell_angle_alpha   81.571
_cell_angle_beta   81.571
_cell_angle_gamma   104.611
_symmetry_Int_Tables_number   1
_cell_volume   511.529
_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  0.757  0.757  0.489  1.0
  Li  Li1  1  0.549  0.242  0.530  1.0
  Li  Li2  1  0.242  0.549  0.530  1.0
  Li  Li3  1  0.062  0.062  0.549  1.0
  V  V4  1  0.971  0.361  0.192  1.0
  V  V5  1  0.361  0.971  0.192  1.0
  V  V6  1  0.617  0.376  0.997  1.0
  V  V7  1  0.376  0.617  0.997  1.0
  V  V8  1  0.998  0.998  0.001  1.0
  V  V9  1  0.646  0.018  0.809  1.0
  V  V10  1  0.018  0.646  0.809  1.0
  P  P11  1  0.288  0.901  0.711  1.0
  P  P12  1  0.901  0.288  0.711  1.0
  P  P13  1  0.687  0.687  0.041  1.0
  P  P14  1  0.303  0.303  0.966  1.0
  P  P15  1  0.717  0.088  0.284  1.0
  P  P16  1  0.088  0.717  0.284  1.0
  O  O17  1  0.606  0.779  0.895  1.0
  O  O18  1  0.779  0.606  0.895  1.0
  O  O19  1  0.788  0.788  0.164  1.0
  O  O20  1  0.963  0.390  0.866  1.0
  O  O21  1  0.390  0.963  0.866  1.0
  O  O22  1  0.110  0.898  0.767  1.0
  O  O23  1  0.898  0.110  0.767  1.0
  O  O24  1  0.721  0.277  0.728  1.0
  O  O25  1  0.277  0.721  0.728  1.0
  O  O26  1  0.550  0.550  0.179  1.0
  O  O27  1  0.437  0.437  0.812  1.0
  O  O28  1  0.112  0.896  0.214  1.0
  O  O29  1  0.896  0.112  0.214  1.0
  O  O30  1  0.262  0.705  0.279  1.0
  O  O31  1  0.705  0.262  0.279  1.0
  O  O32  1  0.668  0.982  0.498  1.0
  O  O33  1  0.982  0.668  0.498  1.0
  O  O34  1  0.197  0.197  0.855  1.0
  O  O35  1  0.615  0.020  0.134  1.0
  O  O36  1  0.020  0.615  0.134  1.0
  O  O37  1  0.391  0.213  0.103  1.0
  O  O38  1  0.213  0.391  0.103  1.0
  O  O39  1  0.354  0.010  0.500  1.0
  O  O40  1  0.010  0.354  0.500  1.0
[/CIF]
.