The material structure 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 3-coordinate geometry to one O(1), one O(18), one O(5), and one O(9) atom. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(11), one O(15), one O(5), and one O(8) atom. In the third Li site, Li(3) is bonded in a 5-coordinate geometry to one O(16), one O(24), one O(4), one O(6), and one O(7) atom. There are four inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(18), one O(23), one O(3), 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 second V site, V(2) is bonded to one O(10), one O(11), one O(13), one O(16), one O(20), and one O(21) 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(12), one O(14), one O(15), one O(4), one O(5), 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. In the fourth V site, V(4) is bonded to one O(17), one O(19), one O(2), one O(22), one O(24), 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. There are six inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(13), one O(2), 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 19-40°. In the second P site, P(2) is bonded to one O(10), one O(3), one O(4), 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 15-42°. In the third P site, P(3) is bonded to one O(14), one O(16), one O(17), 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,  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 21-43°. In the fourth P site, P(4) is bonded to one O(15), one O(18), 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, and  a cornercorner with one V(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-41°. In the fifth P site, P(5) is bonded to one O(11), one O(19), 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, and  a cornercorner with one V(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-44°. In the sixth P site, P(6) is bonded to one O(12), one O(20), 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, and  a cornercorner with one V(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-41°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one V(1), and one P(1) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one V(4) and one P(1) atom. In the third O site, O(3) is bonded in a linear geometry to one V(1) and one P(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(3), one V(3), and one P(2) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one V(3), 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(1), and one P(3) atom. In the seventh O site, O(7) is bonded in a distorted T-shaped geometry to one Li(3), one V(4), and one P(2) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Li(2), one V(1), and one P(5) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Li(1), one V(3), and one P(5) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one V(2) and one P(2) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Li(2), one V(2), and one P(5) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one V(3) and one P(6) atom. In the thirteenth O site, O(13) is bonded in a bent 150 degrees geometry to one V(2) and one P(1) atom. In the fourteenth O site, O(14) is bonded in a 2-coordinate geometry to one V(3) and one P(3) atom. In the fifteenth O site, O(15) is bonded in a distorted trigonal planar geometry to one Li(2), one V(3), and one P(4) atom. In the sixteenth O site, O(16) is bonded in a 3-coordinate geometry to one Li(3), one V(2), and one P(3) atom. In the seventeenth O site, O(17) is bonded in a bent 150 degrees geometry to one V(4) and one P(3) atom. In the eighteenth O site, O(18) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one V(1), and one P(4) atom. In the nineteenth O site, O(19) is bonded in a bent 150 degrees geometry to one V(4) and one P(5) atom. In the twentieth O site, O(20) is bonded in a bent 150 degrees geometry to one V(2) and one P(6) atom. In the twenty-first O site, O(21) is bonded in a bent 150 degrees geometry to one V(2) and one P(4) atom. In the twenty-second O site, O(22) is bonded in a bent 150 degrees geometry to one V(4) and one P(4) atom. In the twenty-third O site, O(23) is bonded in a bent 150 degrees geometry to one V(1) and one P(6) atom. In the twenty-fourth O site, O(24) is bonded in a distorted trigonal planar geometry to one Li(3), one V(4), and one P(6) atom. is represented by the CIF card [CIF]
data_Li3V4(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.590
_cell_length_b   8.641
_cell_length_c   8.657
_cell_angle_alpha   90.445
_cell_angle_beta   119.081
_cell_angle_gamma   119.568
_symmetry_Int_Tables_number   1
_cell_volume   461.747
_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  0.636  0.891  0.341  1.0
  Li  Li1  1  0.391  0.357  0.053  1.0
  Li  Li2  1  0.375  0.032  0.558  1.0
  V  V3  1  0.204  0.846  0.071  1.0
  V  V4  1  0.219  0.362  0.580  1.0
  V  V5  1  0.795  0.643  0.428  1.0
  V  V6  1  0.794  0.150  0.929  1.0
  P  P7  1  0.276  0.526  0.241  1.0
  P  P8  1  0.283  0.752  0.743  1.0
  P  P9  1  0.001  0.965  0.250  1.0
  P  P10  1  0.721  0.244  0.257  1.0
  P  P11  1  0.002  0.043  0.755  1.0
  P  P12  1  0.721  0.470  0.759  1.0
  O  O13  1  0.317  0.723  0.241  1.0
  O  O14  1  0.086  0.375  0.048  1.0
  O  O15  1  0.248  0.771  0.900  1.0
  O  O16  1  0.102  0.729  0.554  1.0
  O  O17  1  0.476  0.544  0.268  1.0
  O  O18  1  0.173  0.941  0.253  1.0
  O  O19  1  0.487  0.937  0.782  1.0
  O  O20  1  0.130  0.008  0.933  1.0
  O  O21  1  0.865  0.886  0.568  1.0
  O  O22  1  0.307  0.587  0.742  1.0
  O  O23  1  0.178  0.235  0.766  1.0
  O  O24  1  0.762  0.518  0.608  1.0
  O  O25  1  0.248  0.483  0.399  1.0
  O  O26  1  0.823  0.784  0.247  1.0
  O  O27  1  0.673  0.395  0.253  1.0
  O  O28  1  0.142  0.122  0.440  1.0
  O  O29  1  0.890  0.012  0.078  1.0
  O  O30  1  0.530  0.051  0.224  1.0
  O  O31  1  0.834  0.065  0.758  1.0
  O  O32  1  0.512  0.449  0.717  1.0
  O  O33  1  0.919  0.283  0.446  1.0
  O  O34  1  0.758  0.234  0.102  1.0
  O  O35  1  0.911  0.622  0.952  1.0
  O  O36  1  0.674  0.271  0.758  1.0
[/CIF]
.
The material structure 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 3-coordinate geometry to one O(1), one O(18), one O(5), and one O(9) atom. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(11), one O(15), one O(5), and one O(8) atom. In the third Li site, Li(3) is bonded in a 5-coordinate geometry to one O(16), one O(24), one O(4), one O(6), and one O(7) atom. There are four inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(18), one O(23), one O(3), 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 second V site, V(2) is bonded to one O(10), one O(11), one O(13), one O(16), one O(20), and one O(21) 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(12), one O(14), one O(15), one O(4), one O(5), 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. In the fourth V site, V(4) is bonded to one O(17), one O(19), one O(2), one O(22), one O(24), 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. There are six inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(13), one O(2), 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 19-40°. In the second P site, P(2) is bonded to one O(10), one O(3), one O(4), 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 15-42°. In the third P site, P(3) is bonded to one O(14), one O(16), one O(17), 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,  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 21-43°. In the fourth P site, P(4) is bonded to one O(15), one O(18), 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, and  a cornercorner with one V(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-41°. In the fifth P site, P(5) is bonded to one O(11), one O(19), 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, and  a cornercorner with one V(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-44°. In the sixth P site, P(6) is bonded to one O(12), one O(20), 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, and  a cornercorner with one V(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-41°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one V(1), and one P(1) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one V(4) and one P(1) atom. In the third O site, O(3) is bonded in a linear geometry to one V(1) and one P(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(3), one V(3), and one P(2) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one V(3), 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(1), and one P(3) atom. In the seventh O site, O(7) is bonded in a distorted T-shaped geometry to one Li(3), one V(4), and one P(2) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Li(2), one V(1), and one P(5) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Li(1), one V(3), and one P(5) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one V(2) and one P(2) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Li(2), one V(2), and one P(5) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one V(3) and one P(6) atom. In the thirteenth O site, O(13) is bonded in a bent 150 degrees geometry to one V(2) and one P(1) atom. In the fourteenth O site, O(14) is bonded in a 2-coordinate geometry to one V(3) and one P(3) atom. In the fifteenth O site, O(15) is bonded in a distorted trigonal planar geometry to one Li(2), one V(3), and one P(4) atom. In the sixteenth O site, O(16) is bonded in a 3-coordinate geometry to one Li(3), one V(2), and one P(3) atom. In the seventeenth O site, O(17) is bonded in a bent 150 degrees geometry to one V(4) and one P(3) atom. In the eighteenth O site, O(18) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one V(1), and one P(4) atom. In the nineteenth O site, O(19) is bonded in a bent 150 degrees geometry to one V(4) and one P(5) atom. In the twentieth O site, O(20) is bonded in a bent 150 degrees geometry to one V(2) and one P(6) atom. In the twenty-first O site, O(21) is bonded in a bent 150 degrees geometry to one V(2) and one P(4) atom. In the twenty-second O site, O(22) is bonded in a bent 150 degrees geometry to one V(4) and one P(4) atom. In the twenty-third O site, O(23) is bonded in a bent 150 degrees geometry to one V(1) and one P(6) atom. In the twenty-fourth O site, O(24) is bonded in a distorted trigonal planar geometry to one Li(3), one V(4), and one P(6) atom. is represented by the CIF card [CIF]
data_Li3V4(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.590
_cell_length_b   8.641
_cell_length_c   8.657
_cell_angle_alpha   90.445
_cell_angle_beta   119.081
_cell_angle_gamma   119.568
_symmetry_Int_Tables_number   1
_cell_volume   461.747
_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  0.636  0.891  0.341  1.0
  Li  Li1  1  0.391  0.357  0.053  1.0
  Li  Li2  1  0.375  0.032  0.558  1.0
  V  V3  1  0.204  0.846  0.071  1.0
  V  V4  1  0.219  0.362  0.580  1.0
  V  V5  1  0.795  0.643  0.428  1.0
  V  V6  1  0.794  0.150  0.929  1.0
  P  P7  1  0.276  0.526  0.241  1.0
  P  P8  1  0.283  0.752  0.743  1.0
  P  P9  1  0.001  0.965  0.250  1.0
  P  P10  1  0.721  0.244  0.257  1.0
  P  P11  1  0.002  0.043  0.755  1.0
  P  P12  1  0.721  0.470  0.759  1.0
  O  O13  1  0.317  0.723  0.241  1.0
  O  O14  1  0.086  0.375  0.048  1.0
  O  O15  1  0.248  0.771  0.900  1.0
  O  O16  1  0.102  0.729  0.554  1.0
  O  O17  1  0.476  0.544  0.268  1.0
  O  O18  1  0.173  0.941  0.253  1.0
  O  O19  1  0.487  0.937  0.782  1.0
  O  O20  1  0.130  0.008  0.933  1.0
  O  O21  1  0.865  0.886  0.568  1.0
  O  O22  1  0.307  0.587  0.742  1.0
  O  O23  1  0.178  0.235  0.766  1.0
  O  O24  1  0.762  0.518  0.608  1.0
  O  O25  1  0.248  0.483  0.399  1.0
  O  O26  1  0.823  0.784  0.247  1.0
  O  O27  1  0.673  0.395  0.253  1.0
  O  O28  1  0.142  0.122  0.440  1.0
  O  O29  1  0.890  0.012  0.078  1.0
  O  O30  1  0.530  0.051  0.224  1.0
  O  O31  1  0.834  0.065  0.758  1.0
  O  O32  1  0.512  0.449  0.717  1.0
  O  O33  1  0.919  0.283  0.446  1.0
  O  O34  1  0.758  0.234  0.102  1.0
  O  O35  1  0.911  0.622  0.952  1.0
  O  O36  1  0.674  0.271  0.758  1.0
[/CIF]
.