The material structure described by Li2V12O29 crystallizes in the monoclinic C2/m space group. Li(1) is bonded to two equivalent O(8) and three equivalent O(6) atoms to form distorted LiO5 square pyramids that share corners with two equivalent V(4)O6 octahedra and edges with four equivalent Li(1)O5 square pyramids. The corner-sharing octahedral tilt angles are 68°. There are six inequivalent V sites. In the first V site, V(1) is bonded in a 6-coordinate geometry to one O(1), one O(15), one O(2), one O(4), and two equivalent O(12) atoms. In the second V site, V(2) is bonded in a 5-coordinate geometry to one O(3), one O(4), one O(6), and two equivalent O(9) atoms. In the third V site, V(3) is bonded in a 6-coordinate geometry to one O(2), one O(4), one O(5), one O(7), and two equivalent O(10) atoms. In the fourth V site, V(4) is bonded to one O(10), one O(11), one O(7), one O(8), and two equivalent O(5) atoms to form distorted VO6 octahedra that share corners with two equivalent V(4)O6 octahedra and corners with two equivalent Li(1)O5 square pyramids. The corner-sharing octahedral tilt angles are 37°. In the fifth V site, V(5) is bonded in a 5-coordinate geometry to one O(11), one O(13), one O(9), and two equivalent O(3) atoms. In the sixth V site, V(6) is bonded in a 6-coordinate geometry to one O(10), one O(11), one O(12), one O(14), and two equivalent O(2) atoms. There are fifteen inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one V(1) atom. In the second O site, O(2) is bonded to one V(1), one V(3), and two equivalent V(6) atoms to form distorted corner-sharing OV4 trigonal pyramids. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one V(2) and two equivalent V(5) atoms. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one V(1), one V(2), and one V(3) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one V(3) and two equivalent V(4) atoms. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to three equivalent Li(1) and one V(2) atom. In the seventh O site, O(7) is bonded in a linear geometry to one V(3) and one V(4) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to two equivalent Li(1) and one V(4) atom. In the ninth O site, O(9) is bonded in a distorted trigonal non-coplanar geometry to one V(5) and two equivalent V(2) atoms. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one V(4), one V(6), and two equivalent V(3) atoms. In the eleventh O site, O(11) is bonded in a trigonal planar geometry to one V(4), one V(5), and one V(6) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal non-coplanar geometry to one V(6) and two equivalent V(1) atoms. In the thirteenth O site, O(13) is bonded in a single-bond geometry to one V(5) atom. In the fourteenth O site, O(14) is bonded in a single-bond geometry to one V(6) atom. In the fifteenth O site, O(15) is bonded in a linear geometry to two equivalent V(1) atoms. is represented by the CIF card [CIF]
data_Li2V12O29
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.281
_cell_length_b   14.281
_cell_length_c   10.376
_cell_angle_alpha   78.324
_cell_angle_beta   78.324
_cell_angle_gamma   14.793
_symmetry_Int_Tables_number   1
_cell_volume   528.924
_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  0.751  0.751  0.598  1.0
  Li  Li1  1  0.249  0.249  0.402  1.0
  V  V2  1  0.938  0.938  0.090  1.0
  V  V3  1  0.852  0.852  0.357  1.0
  V  V4  1  0.823  0.823  0.033  1.0
  V  V5  1  0.696  0.696  0.202  1.0
  V  V6  1  0.608  0.608  0.459  1.0
  V  V7  1  0.585  0.585  0.138  1.0
  V  V8  1  0.415  0.415  0.862  1.0
  V  V9  1  0.392  0.392  0.541  1.0
  V  V10  1  0.304  0.304  0.798  1.0
  V  V11  1  0.177  0.177  0.967  1.0
  V  V12  1  0.148  0.148  0.643  1.0
  V  V13  1  0.062  0.062  0.910  1.0
  O  O14  1  0.941  0.941  0.245  1.0
  O  O15  1  0.901  0.901  0.911  1.0
  O  O16  1  0.876  0.876  0.524  1.0
  O  O17  1  0.859  0.859  0.162  1.0
  O  O18  1  0.806  0.806  0.856  1.0
  O  O19  1  0.791  0.791  0.409  1.0
  O  O20  1  0.767  0.767  0.126  1.0
  O  O21  1  0.704  0.704  0.357  1.0
  O  O22  1  0.630  0.630  0.627  1.0
  O  O23  1  0.668  0.668  0.014  1.0
  O  O24  1  0.622  0.622  0.271  1.0
  O  O25  1  0.572  0.572  0.953  1.0
  O  O26  1  0.550  0.550  0.490  1.0
  O  O27  1  0.531  0.531  0.223  1.0
  O  O28  1  0.469  0.469  0.777  1.0
  O  O29  1  0.000  0.000  0.000  1.0
  O  O30  1  0.450  0.450  0.510  1.0
  O  O31  1  0.428  0.428  0.047  1.0
  O  O32  1  0.378  0.378  0.729  1.0
  O  O33  1  0.332  0.332  0.986  1.0
  O  O34  1  0.370  0.370  0.373  1.0
  O  O35  1  0.296  0.296  0.643  1.0
  O  O36  1  0.233  0.233  0.874  1.0
  O  O37  1  0.209  0.209  0.591  1.0
  O  O38  1  0.194  0.194  0.144  1.0
  O  O39  1  0.141  0.141  0.838  1.0
  O  O40  1  0.124  0.124  0.476  1.0
  O  O41  1  0.099  0.099  0.089  1.0
  O  O42  1  0.059  0.059  0.755  1.0
[/CIF]
.
The material structure described by Li2V12O29 crystallizes in the monoclinic C2/m space group. Li(1) is bonded to two equivalent O(8) and three equivalent O(6) atoms to form distorted LiO5 square pyramids that share corners with two equivalent V(4)O6 octahedra and edges with four equivalent Li(1)O5 square pyramids. The corner-sharing octahedral tilt angles are 68°. There are six inequivalent V sites. In the first V site, V(1) is bonded in a 6-coordinate geometry to one O(1), one O(15), one O(2), one O(4), and two equivalent O(12) atoms. In the second V site, V(2) is bonded in a 5-coordinate geometry to one O(3), one O(4), one O(6), and two equivalent O(9) atoms. In the third V site, V(3) is bonded in a 6-coordinate geometry to one O(2), one O(4), one O(5), one O(7), and two equivalent O(10) atoms. In the fourth V site, V(4) is bonded to one O(10), one O(11), one O(7), one O(8), and two equivalent O(5) atoms to form distorted VO6 octahedra that share corners with two equivalent V(4)O6 octahedra and corners with two equivalent Li(1)O5 square pyramids. The corner-sharing octahedral tilt angles are 37°. In the fifth V site, V(5) is bonded in a 5-coordinate geometry to one O(11), one O(13), one O(9), and two equivalent O(3) atoms. In the sixth V site, V(6) is bonded in a 6-coordinate geometry to one O(10), one O(11), one O(12), one O(14), and two equivalent O(2) atoms. There are fifteen inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one V(1) atom. In the second O site, O(2) is bonded to one V(1), one V(3), and two equivalent V(6) atoms to form distorted corner-sharing OV4 trigonal pyramids. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one V(2) and two equivalent V(5) atoms. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one V(1), one V(2), and one V(3) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one V(3) and two equivalent V(4) atoms. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to three equivalent Li(1) and one V(2) atom. In the seventh O site, O(7) is bonded in a linear geometry to one V(3) and one V(4) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to two equivalent Li(1) and one V(4) atom. In the ninth O site, O(9) is bonded in a distorted trigonal non-coplanar geometry to one V(5) and two equivalent V(2) atoms. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one V(4), one V(6), and two equivalent V(3) atoms. In the eleventh O site, O(11) is bonded in a trigonal planar geometry to one V(4), one V(5), and one V(6) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal non-coplanar geometry to one V(6) and two equivalent V(1) atoms. In the thirteenth O site, O(13) is bonded in a single-bond geometry to one V(5) atom. In the fourteenth O site, O(14) is bonded in a single-bond geometry to one V(6) atom. In the fifteenth O site, O(15) is bonded in a linear geometry to two equivalent V(1) atoms. is represented by the CIF card [CIF]
data_Li2V12O29
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.281
_cell_length_b   14.281
_cell_length_c   10.376
_cell_angle_alpha   78.324
_cell_angle_beta   78.324
_cell_angle_gamma   14.793
_symmetry_Int_Tables_number   1
_cell_volume   528.924
_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  0.751  0.751  0.598  1.0
  Li  Li1  1  0.249  0.249  0.402  1.0
  V  V2  1  0.938  0.938  0.090  1.0
  V  V3  1  0.852  0.852  0.357  1.0
  V  V4  1  0.823  0.823  0.033  1.0
  V  V5  1  0.696  0.696  0.202  1.0
  V  V6  1  0.608  0.608  0.459  1.0
  V  V7  1  0.585  0.585  0.138  1.0
  V  V8  1  0.415  0.415  0.862  1.0
  V  V9  1  0.392  0.392  0.541  1.0
  V  V10  1  0.304  0.304  0.798  1.0
  V  V11  1  0.177  0.177  0.967  1.0
  V  V12  1  0.148  0.148  0.643  1.0
  V  V13  1  0.062  0.062  0.910  1.0
  O  O14  1  0.941  0.941  0.245  1.0
  O  O15  1  0.901  0.901  0.911  1.0
  O  O16  1  0.876  0.876  0.524  1.0
  O  O17  1  0.859  0.859  0.162  1.0
  O  O18  1  0.806  0.806  0.856  1.0
  O  O19  1  0.791  0.791  0.409  1.0
  O  O20  1  0.767  0.767  0.126  1.0
  O  O21  1  0.704  0.704  0.357  1.0
  O  O22  1  0.630  0.630  0.627  1.0
  O  O23  1  0.668  0.668  0.014  1.0
  O  O24  1  0.622  0.622  0.271  1.0
  O  O25  1  0.572  0.572  0.953  1.0
  O  O26  1  0.550  0.550  0.490  1.0
  O  O27  1  0.531  0.531  0.223  1.0
  O  O28  1  0.469  0.469  0.777  1.0
  O  O29  1  0.000  0.000  0.000  1.0
  O  O30  1  0.450  0.450  0.510  1.0
  O  O31  1  0.428  0.428  0.047  1.0
  O  O32  1  0.378  0.378  0.729  1.0
  O  O33  1  0.332  0.332  0.986  1.0
  O  O34  1  0.370  0.370  0.373  1.0
  O  O35  1  0.296  0.296  0.643  1.0
  O  O36  1  0.233  0.233  0.874  1.0
  O  O37  1  0.209  0.209  0.591  1.0
  O  O38  1  0.194  0.194  0.144  1.0
  O  O39  1  0.141  0.141  0.838  1.0
  O  O40  1  0.124  0.124  0.476  1.0
  O  O41  1  0.099  0.099  0.089  1.0
  O  O42  1  0.059  0.059  0.755  1.0
[/CIF]
.