The material 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 square co-planar geometry to two equivalent O(10) and two equivalent O(5) atoms. In the second Li site, Li(2) is bonded in a 2-coordinate geometry to one O(7) and one O(8) atom. In the third Li site, Li(3) is bonded in a 4-coordinate geometry to one O(6), one O(7), one O(8), and one O(9) atom. There are four inequivalent V sites. In the first V site, V(1) is bonded to one O(10), one O(12), one O(13), one O(14), one O(2), and one O(9) atom to form VO6 octahedra that share  a cornercorner with one 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, edges with two equivalent V(3)O6 octahedra, and  an edgeedge with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles are 63°. In the second V site, V(2) is bonded to one O(11), one O(3), two equivalent O(10), and two equivalent O(5) 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 63-66°. In the third V site, V(3) is bonded to one O(12), one O(13), one O(2), one O(4), one O(6), and one O(9) atom to form distorted VO6 octahedra that share  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(4)O6 octahedra,  an edgeedge with one P(1)O4 tetrahedra, and  an edgeedge with one P(4)O4 tetrahedra. In the fourth V site, V(4) is bonded to one O(1), one O(12), one O(2), one O(4), one O(5), and one O(6) atom to form VO6 octahedra that share  a cornercorner with one 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, edges with two equivalent V(3)O6 octahedra, and  an edgeedge with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 66°. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(14), one O(2), one O(5), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one V(4)O6 octahedra, corners with two equivalent V(1)O6 octahedra,  an edgeedge with one V(3)O6 octahedra, and  an edgeedge with one V(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 33-60°. In the second P site, P(2) is bonded to one O(3), one O(7), and two equivalent O(4) atoms to form PO4 tetrahedra that share  a cornercorner with one V(2)O6 octahedra, corners with two equivalent V(3)O6 octahedra, and corners with two equivalent V(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-57°. In the third P site, P(3) is bonded to one O(11), one O(8), and two equivalent O(13) atoms to form PO4 tetrahedra that share  a cornercorner with one V(2)O6 octahedra, corners with two equivalent V(1)O6 octahedra, and corners with two equivalent V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-55°. In the fourth P site, P(4) is bonded to one O(1), one O(10), one O(12), 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, corners with two equivalent V(4)O6 octahedra,  an edgeedge with one V(1)O6 octahedra, and  an edgeedge with one V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 34-59°. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one V(4) and one P(4) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one V(1), one V(3), one V(4), and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one V(2) and one P(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one V(3), one V(4), and one P(2) atom. In the fifth O site, O(5) is bonded to one Li(1), one V(2), one V(4), and one P(1) atom to form a mixture of distorted corner and edge-sharing OLiV2P tetrahedra. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one V(3), one V(4), and one P(1) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Li(2), two equivalent Li(3), and one P(2) atom. In the eighth O site, O(8) is bonded in a rectangular see-saw-like geometry to one Li(2), two equivalent Li(3), and one P(3) atom. In the ninth O site, O(9) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one V(1), one V(3), and one P(4) atom. In the tenth O site, O(10) is bonded to one Li(1), one V(1), one V(2), and one P(4) atom to form a mixture of distorted corner and edge-sharing OLiV2P tetrahedra. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one V(2) and one P(3) atom. In the twelfth O site, O(12) is bonded in a distorted rectangular see-saw-like geometry to one V(1), one V(3), 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(3), and one P(3) atom. In the fourteenth O site, O(14) is bonded in a distorted bent 120 degrees geometry to one V(1) and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li4V7(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.913
_cell_length_b   8.913
_cell_length_c   6.708
_cell_angle_alpha   79.966
_cell_angle_beta   79.966
_cell_angle_gamma   105.830
_symmetry_Int_Tables_number   1
_cell_volume   490.766
_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  0.996  0.996  0.492  1.0
  Li  Li1  1  0.631  0.631  0.588  1.0
  Li  Li2  1  0.326  0.547  0.490  1.0
  Li  Li3  1  0.547  0.326  0.490  1.0
  V  V4  1  0.357  0.993  0.194  1.0
  V  V5  1  0.993  0.357  0.194  1.0
  V  V6  1  0.996  0.996  0.998  1.0
  V  V7  1  0.673  0.317  0.005  1.0
  V  V8  1  0.317  0.673  0.005  1.0
  V  V9  1  0.637  0.998  0.814  1.0
  V  V10  1  0.998  0.637  0.814  1.0
  P  P11  1  0.280  0.908  0.698  1.0
  P  P12  1  0.908  0.280  0.698  1.0
  P  P13  1  0.664  0.664  0.089  1.0
  P  P14  1  0.325  0.325  0.917  1.0
  P  P15  1  0.716  0.078  0.308  1.0
  P  P16  1  0.078  0.716  0.308  1.0
  O  O17  1  0.950  0.647  0.511  1.0
  O  O18  1  0.647  0.950  0.511  1.0
  O  O19  1  0.941  0.370  0.878  1.0
  O  O20  1  0.370  0.941  0.878  1.0
  O  O21  1  0.793  0.793  0.138  1.0
  O  O22  1  0.569  0.743  0.945  1.0
  O  O23  1  0.743  0.569  0.945  1.0
  O  O24  1  0.896  0.097  0.755  1.0
  O  O25  1  0.097  0.896  0.755  1.0
  O  O26  1  0.269  0.727  0.700  1.0
  O  O27  1  0.727  0.269  0.700  1.0
  O  O28  1  0.550  0.550  0.293  1.0
  O  O29  1  0.440  0.440  0.712  1.0
  O  O30  1  0.718  0.256  0.315  1.0
  O  O31  1  0.256  0.718  0.315  1.0
  O  O32  1  0.901  0.099  0.241  1.0
  O  O33  1  0.099  0.901  0.241  1.0
  O  O34  1  0.197  0.197  0.865  1.0
  O  O35  1  0.623  0.046  0.132  1.0
  O  O36  1  0.046  0.623  0.132  1.0
  O  O37  1  0.245  0.423  0.053  1.0
  O  O38  1  0.423  0.245  0.053  1.0
  O  O39  1  0.363  0.035  0.497  1.0
  O  O40  1  0.035  0.363  0.497  1.0
[/CIF]
.
The material 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 square co-planar geometry to two equivalent O(10) and two equivalent O(5) atoms. In the second Li site, Li(2) is bonded in a 2-coordinate geometry to one O(7) and one O(8) atom. In the third Li site, Li(3) is bonded in a 4-coordinate geometry to one O(6), one O(7), one O(8), and one O(9) atom. There are four inequivalent V sites. In the first V site, V(1) is bonded to one O(10), one O(12), one O(13), one O(14), one O(2), and one O(9) atom to form VO6 octahedra that share  a cornercorner with one 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, edges with two equivalent V(3)O6 octahedra, and  an edgeedge with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles are 63°. In the second V site, V(2) is bonded to one O(11), one O(3), two equivalent O(10), and two equivalent O(5) 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 63-66°. In the third V site, V(3) is bonded to one O(12), one O(13), one O(2), one O(4), one O(6), and one O(9) atom to form distorted VO6 octahedra that share  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(4)O6 octahedra,  an edgeedge with one P(1)O4 tetrahedra, and  an edgeedge with one P(4)O4 tetrahedra. In the fourth V site, V(4) is bonded to one O(1), one O(12), one O(2), one O(4), one O(5), and one O(6) atom to form VO6 octahedra that share  a cornercorner with one 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, edges with two equivalent V(3)O6 octahedra, and  an edgeedge with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 66°. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(14), one O(2), one O(5), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one V(4)O6 octahedra, corners with two equivalent V(1)O6 octahedra,  an edgeedge with one V(3)O6 octahedra, and  an edgeedge with one V(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 33-60°. In the second P site, P(2) is bonded to one O(3), one O(7), and two equivalent O(4) atoms to form PO4 tetrahedra that share  a cornercorner with one V(2)O6 octahedra, corners with two equivalent V(3)O6 octahedra, and corners with two equivalent V(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-57°. In the third P site, P(3) is bonded to one O(11), one O(8), and two equivalent O(13) atoms to form PO4 tetrahedra that share  a cornercorner with one V(2)O6 octahedra, corners with two equivalent V(1)O6 octahedra, and corners with two equivalent V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-55°. In the fourth P site, P(4) is bonded to one O(1), one O(10), one O(12), 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, corners with two equivalent V(4)O6 octahedra,  an edgeedge with one V(1)O6 octahedra, and  an edgeedge with one V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 34-59°. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one V(4) and one P(4) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one V(1), one V(3), one V(4), and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one V(2) and one P(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one V(3), one V(4), and one P(2) atom. In the fifth O site, O(5) is bonded to one Li(1), one V(2), one V(4), and one P(1) atom to form a mixture of distorted corner and edge-sharing OLiV2P tetrahedra. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one V(3), one V(4), and one P(1) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Li(2), two equivalent Li(3), and one P(2) atom. In the eighth O site, O(8) is bonded in a rectangular see-saw-like geometry to one Li(2), two equivalent Li(3), and one P(3) atom. In the ninth O site, O(9) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one V(1), one V(3), and one P(4) atom. In the tenth O site, O(10) is bonded to one Li(1), one V(1), one V(2), and one P(4) atom to form a mixture of distorted corner and edge-sharing OLiV2P tetrahedra. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one V(2) and one P(3) atom. In the twelfth O site, O(12) is bonded in a distorted rectangular see-saw-like geometry to one V(1), one V(3), 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(3), and one P(3) atom. In the fourteenth O site, O(14) is bonded in a distorted bent 120 degrees geometry to one V(1) and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li4V7(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.913
_cell_length_b   8.913
_cell_length_c   6.708
_cell_angle_alpha   79.966
_cell_angle_beta   79.966
_cell_angle_gamma   105.830
_symmetry_Int_Tables_number   1
_cell_volume   490.766
_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  0.996  0.996  0.492  1.0
  Li  Li1  1  0.631  0.631  0.588  1.0
  Li  Li2  1  0.326  0.547  0.490  1.0
  Li  Li3  1  0.547  0.326  0.490  1.0
  V  V4  1  0.357  0.993  0.194  1.0
  V  V5  1  0.993  0.357  0.194  1.0
  V  V6  1  0.996  0.996  0.998  1.0
  V  V7  1  0.673  0.317  0.005  1.0
  V  V8  1  0.317  0.673  0.005  1.0
  V  V9  1  0.637  0.998  0.814  1.0
  V  V10  1  0.998  0.637  0.814  1.0
  P  P11  1  0.280  0.908  0.698  1.0
  P  P12  1  0.908  0.280  0.698  1.0
  P  P13  1  0.664  0.664  0.089  1.0
  P  P14  1  0.325  0.325  0.917  1.0
  P  P15  1  0.716  0.078  0.308  1.0
  P  P16  1  0.078  0.716  0.308  1.0
  O  O17  1  0.950  0.647  0.511  1.0
  O  O18  1  0.647  0.950  0.511  1.0
  O  O19  1  0.941  0.370  0.878  1.0
  O  O20  1  0.370  0.941  0.878  1.0
  O  O21  1  0.793  0.793  0.138  1.0
  O  O22  1  0.569  0.743  0.945  1.0
  O  O23  1  0.743  0.569  0.945  1.0
  O  O24  1  0.896  0.097  0.755  1.0
  O  O25  1  0.097  0.896  0.755  1.0
  O  O26  1  0.269  0.727  0.700  1.0
  O  O27  1  0.727  0.269  0.700  1.0
  O  O28  1  0.550  0.550  0.293  1.0
  O  O29  1  0.440  0.440  0.712  1.0
  O  O30  1  0.718  0.256  0.315  1.0
  O  O31  1  0.256  0.718  0.315  1.0
  O  O32  1  0.901  0.099  0.241  1.0
  O  O33  1  0.099  0.901  0.241  1.0
  O  O34  1  0.197  0.197  0.865  1.0
  O  O35  1  0.623  0.046  0.132  1.0
  O  O36  1  0.046  0.623  0.132  1.0
  O  O37  1  0.245  0.423  0.053  1.0
  O  O38  1  0.423  0.245  0.053  1.0
  O  O39  1  0.363  0.035  0.497  1.0
  O  O40  1  0.035  0.363  0.497  1.0
[/CIF]
.