The crystal structure described by LiVP2O7 crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to one O(1), one O(11), one O(17), one O(23), one O(28), and one O(6) atom. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to one O(12), one O(18), one O(2), one O(24), one O(27), and one O(5) atom. In the third Li site, Li(3) is bonded in a 6-coordinate geometry to one O(19), one O(21), one O(26), one O(3), one O(8), and one O(9) atom. In the fourth Li site, Li(4) is bonded in a 6-coordinate geometry to one O(10), one O(20), one O(22), one O(25), one O(4), and one O(7) atom. There are four inequivalent V sites. In the first V site, V(1) is bonded to one O(10), one O(20), one O(21), one O(26), one O(3), and one O(8) atom to form distorted VO6 octahedra that share  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 P(8)O4 tetrahedra. In the second V site, V(2) is bonded to one O(11), one O(17), one O(2), one O(24), one O(27), and one O(5) atom to form distorted 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(5)O4 tetrahedra,  a cornercorner with one P(7)O4 tetrahedra, and  a cornercorner with one P(8)O4 tetrahedra. In the third V site, V(3) is bonded to one O(19), one O(22), one O(25), one O(4), one O(7), and one O(9) atom to form distorted VO6 octahedra that share  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,  a cornercorner with one P(6)O4 tetrahedra, and  a cornercorner with one P(7)O4 tetrahedra. In the fourth V site, V(4) is bonded to one O(1), one O(12), one O(18), one O(23), one O(28), and one O(6) atom to form distorted 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(4)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra,  a cornercorner with one P(7)O4 tetrahedra, and  a cornercorner with one P(8)O4 tetrahedra. There are eight inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(14), one O(5), and one O(9) 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, and  a cornercorner with one P(5)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 34-55°. In the second P site, P(2) is bonded to one O(10), one O(13), one O(2), 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(4)O6 octahedra, and  a cornercorner with one P(6)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 35-55°. In the third P site, P(3) is bonded to one O(11), one O(16), one O(3), 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 P(7)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 34-55°. In the fourth P site, P(4) is bonded to one O(12), one O(15), 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(3)O6 octahedra,  a cornercorner with one V(4)O6 octahedra, and  a cornercorner with one P(8)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 34-55°. In the fifth P site, P(5) is bonded to one O(14), one O(17), one O(21), and one O(25) 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 P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 46-61°. In the sixth P site, P(6) is bonded to one O(13), one O(18), one O(22), and one O(26) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(3)O6 octahedra,  a cornercorner with one V(4)O6 octahedra, and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 45-60°. In the seventh P site, P(7) is bonded to one O(16), one O(19), one O(23), and one O(27) 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, and  a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 45-60°. In the eighth P site, P(8) is bonded to one O(15), one O(20), one O(24), and one O(28) 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(4)O6 octahedra, and  a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 46-60°. There are twenty-eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Li(1), one V(4), and one P(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Li(2), one V(2), and one P(2) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Li(3), one V(1), and one P(3) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Li(4), one V(3), and one P(4) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(2), one V(2), and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(1), one V(4), and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Li(4), one V(3), and one P(3) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Li(3), one V(1), and one P(4) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Li(3), one V(3), and one P(1) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Li(4), one V(1), and one P(2) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Li(1), one V(2), and one P(3) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Li(2), one V(4), and one P(4) atom. In the thirteenth O site, O(13) is bonded in a linear geometry to one P(2) and one P(6) atom. In the fourteenth O site, O(14) is bonded in a linear geometry to one P(1) and one P(5) atom. In the fifteenth O site, O(15) is bonded in a linear geometry to one P(4) and one P(8) atom. In the sixteenth O site, O(16) is bonded in a linear geometry to one P(3) and one P(7) atom. In the seventeenth O site, O(17) is bonded in a distorted trigonal planar geometry to one Li(1), one V(2), and one P(5) atom. In the eighteenth O site, O(18) is bonded in a distorted trigonal planar geometry to one Li(2), one V(4), and one P(6) atom. In the nineteenth O site, O(19) is bonded in a distorted trigonal planar geometry to one Li(3), one V(3), and one P(7) atom. In the twentieth O site, O(20) is bonded in a distorted trigonal planar geometry to one Li(4), one V(1), and one P(8) atom. In the twenty-first O site, O(21) is bonded in a distorted trigonal planar geometry to one Li(3), one V(1), and one P(5) atom. In the twenty-second O site, O(22) is bonded in a distorted trigonal planar geometry to one Li(4), one V(3), and one P(6) atom. In the twenty-third O site, O(23) is bonded in a distorted trigonal planar geometry to one Li(1), one V(4), and one P(7) atom. In the twenty-fourth O site, O(24) is bonded in a distorted trigonal planar geometry to one Li(2), one V(2), and one P(8) atom. In the twenty-fifth O site, O(25) is bonded in a distorted trigonal planar geometry to one Li(4), one V(3), and one P(5) atom. In the twenty-sixth O site, O(26) is bonded in a distorted trigonal planar geometry to one Li(3), one V(1), and one P(6) atom. In the twenty-seventh O site, O(27) is bonded in a distorted trigonal planar geometry to one Li(2), one V(2), and one P(7) atom. In the twenty-eighth O site, O(28) is bonded in a distorted trigonal planar geometry to one Li(1), one V(4), and one P(8) atom. is represented by the CIF card [CIF]
data_LiVP2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.317
_cell_length_b   5.329
_cell_length_c   9.076
_cell_angle_alpha   97.766
_cell_angle_beta   97.807
_cell_angle_gamma   104.258
_symmetry_Int_Tables_number   1
_cell_volume   243.128
_cell_formula_units_Z   2
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  0.286  0.682  0.507  1.0
  Li  Li1  1  0.681  0.284  0.008  1.0
  O  O2  1  0.650  0.962  0.391  1.0
  O  O3  1  0.963  0.651  0.891  1.0
  O  O4  1  0.898  0.611  0.391  1.0
  O  O5  1  0.611  0.898  0.890  1.0
  O  O6  1  0.608  0.630  0.149  1.0
  O  O7  1  0.629  0.610  0.648  1.0
  O  O8  1  0.015  0.975  0.241  1.0
  O  O9  1  0.976  0.015  0.741  1.0
  O  O10  1  0.371  0.373  0.357  1.0
  O  O11  1  0.374  0.371  0.857  1.0
  O  O12  1  0.391  0.067  0.113  1.0
  O  O13  1  0.067  0.391  0.613  1.0
  O  O14  1  0.088  0.374  0.107  1.0
  O  O15  1  0.376  0.090  0.607  1.0
  P  P16  1  0.783  0.789  0.297  1.0
  P  P17  1  0.789  0.783  0.796  1.0
  P  P18  1  0.228  0.213  0.201  1.0
  P  P19  1  0.214  0.228  0.701  1.0
  V  V20  1  0.325  0.679  0.997  1.0
  V  V21  1  0.679  0.324  0.497  1.0
[/CIF]
.
The crystal structure described by LiVP2O7 crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to one O(1), one O(11), one O(17), one O(23), one O(28), and one O(6) atom. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to one O(12), one O(18), one O(2), one O(24), one O(27), and one O(5) atom. In the third Li site, Li(3) is bonded in a 6-coordinate geometry to one O(19), one O(21), one O(26), one O(3), one O(8), and one O(9) atom. In the fourth Li site, Li(4) is bonded in a 6-coordinate geometry to one O(10), one O(20), one O(22), one O(25), one O(4), and one O(7) atom. There are four inequivalent V sites. In the first V site, V(1) is bonded to one O(10), one O(20), one O(21), one O(26), one O(3), and one O(8) atom to form distorted VO6 octahedra that share  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 P(8)O4 tetrahedra. In the second V site, V(2) is bonded to one O(11), one O(17), one O(2), one O(24), one O(27), and one O(5) atom to form distorted 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(5)O4 tetrahedra,  a cornercorner with one P(7)O4 tetrahedra, and  a cornercorner with one P(8)O4 tetrahedra. In the third V site, V(3) is bonded to one O(19), one O(22), one O(25), one O(4), one O(7), and one O(9) atom to form distorted VO6 octahedra that share  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,  a cornercorner with one P(6)O4 tetrahedra, and  a cornercorner with one P(7)O4 tetrahedra. In the fourth V site, V(4) is bonded to one O(1), one O(12), one O(18), one O(23), one O(28), and one O(6) atom to form distorted 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(4)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra,  a cornercorner with one P(7)O4 tetrahedra, and  a cornercorner with one P(8)O4 tetrahedra. There are eight inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(14), one O(5), and one O(9) 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, and  a cornercorner with one P(5)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 34-55°. In the second P site, P(2) is bonded to one O(10), one O(13), one O(2), 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(4)O6 octahedra, and  a cornercorner with one P(6)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 35-55°. In the third P site, P(3) is bonded to one O(11), one O(16), one O(3), 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 P(7)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 34-55°. In the fourth P site, P(4) is bonded to one O(12), one O(15), 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(3)O6 octahedra,  a cornercorner with one V(4)O6 octahedra, and  a cornercorner with one P(8)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 34-55°. In the fifth P site, P(5) is bonded to one O(14), one O(17), one O(21), and one O(25) 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 P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 46-61°. In the sixth P site, P(6) is bonded to one O(13), one O(18), one O(22), and one O(26) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(3)O6 octahedra,  a cornercorner with one V(4)O6 octahedra, and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 45-60°. In the seventh P site, P(7) is bonded to one O(16), one O(19), one O(23), and one O(27) 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, and  a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 45-60°. In the eighth P site, P(8) is bonded to one O(15), one O(20), one O(24), and one O(28) 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(4)O6 octahedra, and  a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 46-60°. There are twenty-eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Li(1), one V(4), and one P(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Li(2), one V(2), and one P(2) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Li(3), one V(1), and one P(3) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Li(4), one V(3), and one P(4) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(2), one V(2), and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(1), one V(4), and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Li(4), one V(3), and one P(3) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Li(3), one V(1), and one P(4) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Li(3), one V(3), and one P(1) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Li(4), one V(1), and one P(2) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Li(1), one V(2), and one P(3) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Li(2), one V(4), and one P(4) atom. In the thirteenth O site, O(13) is bonded in a linear geometry to one P(2) and one P(6) atom. In the fourteenth O site, O(14) is bonded in a linear geometry to one P(1) and one P(5) atom. In the fifteenth O site, O(15) is bonded in a linear geometry to one P(4) and one P(8) atom. In the sixteenth O site, O(16) is bonded in a linear geometry to one P(3) and one P(7) atom. In the seventeenth O site, O(17) is bonded in a distorted trigonal planar geometry to one Li(1), one V(2), and one P(5) atom. In the eighteenth O site, O(18) is bonded in a distorted trigonal planar geometry to one Li(2), one V(4), and one P(6) atom. In the nineteenth O site, O(19) is bonded in a distorted trigonal planar geometry to one Li(3), one V(3), and one P(7) atom. In the twentieth O site, O(20) is bonded in a distorted trigonal planar geometry to one Li(4), one V(1), and one P(8) atom. In the twenty-first O site, O(21) is bonded in a distorted trigonal planar geometry to one Li(3), one V(1), and one P(5) atom. In the twenty-second O site, O(22) is bonded in a distorted trigonal planar geometry to one Li(4), one V(3), and one P(6) atom. In the twenty-third O site, O(23) is bonded in a distorted trigonal planar geometry to one Li(1), one V(4), and one P(7) atom. In the twenty-fourth O site, O(24) is bonded in a distorted trigonal planar geometry to one Li(2), one V(2), and one P(8) atom. In the twenty-fifth O site, O(25) is bonded in a distorted trigonal planar geometry to one Li(4), one V(3), and one P(5) atom. In the twenty-sixth O site, O(26) is bonded in a distorted trigonal planar geometry to one Li(3), one V(1), and one P(6) atom. In the twenty-seventh O site, O(27) is bonded in a distorted trigonal planar geometry to one Li(2), one V(2), and one P(7) atom. In the twenty-eighth O site, O(28) is bonded in a distorted trigonal planar geometry to one Li(1), one V(4), and one P(8) atom. is represented by the CIF card [CIF]
data_LiVP2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.317
_cell_length_b   5.329
_cell_length_c   9.076
_cell_angle_alpha   97.766
_cell_angle_beta   97.807
_cell_angle_gamma   104.258
_symmetry_Int_Tables_number   1
_cell_volume   243.128
_cell_formula_units_Z   2
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  0.286  0.682  0.507  1.0
  Li  Li1  1  0.681  0.284  0.008  1.0
  O  O2  1  0.650  0.962  0.391  1.0
  O  O3  1  0.963  0.651  0.891  1.0
  O  O4  1  0.898  0.611  0.391  1.0
  O  O5  1  0.611  0.898  0.890  1.0
  O  O6  1  0.608  0.630  0.149  1.0
  O  O7  1  0.629  0.610  0.648  1.0
  O  O8  1  0.015  0.975  0.241  1.0
  O  O9  1  0.976  0.015  0.741  1.0
  O  O10  1  0.371  0.373  0.357  1.0
  O  O11  1  0.374  0.371  0.857  1.0
  O  O12  1  0.391  0.067  0.113  1.0
  O  O13  1  0.067  0.391  0.613  1.0
  O  O14  1  0.088  0.374  0.107  1.0
  O  O15  1  0.376  0.090  0.607  1.0
  P  P16  1  0.783  0.789  0.297  1.0
  P  P17  1  0.789  0.783  0.796  1.0
  P  P18  1  0.228  0.213  0.201  1.0
  P  P19  1  0.214  0.228  0.701  1.0
  V  V20  1  0.325  0.679  0.997  1.0
  V  V21  1  0.679  0.324  0.497  1.0
[/CIF]
.