The material described by LiV3O8 crystallizes in the monoclinic Pm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(13), one O(5), two equivalent O(11), and two equivalent O(9) atoms to form LiO6 octahedra that share corners with two equivalent Li(2)O4 tetrahedra and edges with two equivalent Li(1)O6 octahedra. In the second Li site, Li(2) is bonded to one O(2), one O(9), and two equivalent O(15) atoms to form distorted LiO4 tetrahedra that share corners with two equivalent Li(1)O6 octahedra and corners with two equivalent Li(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 63°. There are six inequivalent V sites. In the first V site, V(1) is bonded in a 6-coordinate geometry to one O(10), one O(12), one O(2), one O(4), and two equivalent O(1) atoms. In the second V site, V(2) is bonded in a 5-coordinate geometry to one O(14), one O(5), one O(6), and two equivalent O(3) atoms. In the third V site, V(3) is bonded in a 6-coordinate geometry to one O(10), one O(16), one O(2), one O(9), and two equivalent O(7) atoms. In the fourth V site, V(4) is bonded in a 6-coordinate geometry to one O(1), one O(15), one O(7), one O(8), and two equivalent O(10) atoms. In the fifth V site, V(5) is bonded in a 5-coordinate geometry to one O(11), one O(12), one O(3), and two equivalent O(14) atoms. In the sixth V site, V(6) is bonded in a 6-coordinate geometry to one O(13), one O(15), one O(5), one O(7), and two equivalent O(16) atoms. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one V(4) and two equivalent V(1) atoms. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Li(2), one V(1), and one V(3) atom. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one V(5) and two equivalent V(2) atoms. In the fourth O site, O(4) is bonded in a single-bond geometry to one V(1) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Li(1), one V(2), and one V(6) atom. In the sixth O site, O(6) is bonded in a single-bond geometry to one V(2) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one V(4), one V(6), and two equivalent V(3) atoms. In the eighth O site, O(8) is bonded in a single-bond geometry to one V(4) atom. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Li(2), two equivalent Li(1), and one V(3) atom. In the tenth O site, O(10) is bonded to one V(1), one V(3), and two equivalent V(4) atoms to form distorted OV4 trigonal pyramids that share corners with two equivalent O(15)Li2V2 tetrahedra and corners with two equivalent O(10)V4 trigonal pyramids. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to two equivalent Li(1) and one V(5) atom. In the twelfth O site, O(12) is bonded in a bent 120 degrees geometry to one V(1) and one V(5) atom. In the thirteenth O site, O(13) is bonded in a distorted bent 150 degrees geometry to one Li(1) and one V(6) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal non-coplanar geometry to one V(2) and two equivalent V(5) atoms. In the fifteenth O site, O(15) is bonded to two equivalent Li(2), one V(4), and one V(6) atom to form OLi2V2 tetrahedra that share corners with two equivalent O(15)Li2V2 tetrahedra and corners with two equivalent O(10)V4 trigonal pyramids. In the sixteenth O site, O(16) is bonded in a 3-coordinate geometry to one V(3) and two equivalent V(6) atoms. is represented by the CIF card [CIF]
data_LiV3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.645
_cell_length_b   6.836
_cell_length_c   12.015
_cell_angle_alpha   75.622
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   290.007
_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  0.000  0.180  0.320  1.0
  Li  Li1  1  0.500  0.529  0.051  1.0
  V  V2  1  0.500  0.266  0.798  1.0
  V  V3  1  0.000  0.692  0.465  1.0
  V  V4  1  0.500  0.120  0.077  1.0
  V  V5  1  0.000  0.878  0.917  1.0
  V  V6  1  0.500  0.309  0.536  1.0
  V  V7  1  0.000  0.738  0.200  1.0
  O  O8  1  0.000  0.184  0.827  1.0
  O  O9  1  0.500  0.325  0.956  1.0
  O  O10  1  0.500  0.606  0.460  1.0
  O  O11  1  0.500  0.497  0.724  1.0
  O  O12  1  0.000  0.871  0.324  1.0
  O  O13  1  0.000  0.827  0.556  1.0
  O  O14  1  0.000  0.044  0.076  1.0
  O  O15  1  0.000  0.762  0.816  1.0
  O  O16  1  0.500  0.241  0.182  1.0
  O  O17  1  0.500  0.946  0.933  1.0
  O  O18  1  0.500  0.179  0.437  1.0
  O  O19  1  0.500  0.140  0.674  1.0
  O  O20  1  0.000  0.503  0.276  1.0
  O  O21  1  0.000  0.393  0.540  1.0
  O  O22  1  0.000  0.667  0.049  1.0
  O  O23  1  0.500  0.808  0.173  1.0
[/CIF]
.
The material described by LiV3O8 crystallizes in the monoclinic Pm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(13), one O(5), two equivalent O(11), and two equivalent O(9) atoms to form LiO6 octahedra that share corners with two equivalent Li(2)O4 tetrahedra and edges with two equivalent Li(1)O6 octahedra. In the second Li site, Li(2) is bonded to one O(2), one O(9), and two equivalent O(15) atoms to form distorted LiO4 tetrahedra that share corners with two equivalent Li(1)O6 octahedra and corners with two equivalent Li(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 63°. There are six inequivalent V sites. In the first V site, V(1) is bonded in a 6-coordinate geometry to one O(10), one O(12), one O(2), one O(4), and two equivalent O(1) atoms. In the second V site, V(2) is bonded in a 5-coordinate geometry to one O(14), one O(5), one O(6), and two equivalent O(3) atoms. In the third V site, V(3) is bonded in a 6-coordinate geometry to one O(10), one O(16), one O(2), one O(9), and two equivalent O(7) atoms. In the fourth V site, V(4) is bonded in a 6-coordinate geometry to one O(1), one O(15), one O(7), one O(8), and two equivalent O(10) atoms. In the fifth V site, V(5) is bonded in a 5-coordinate geometry to one O(11), one O(12), one O(3), and two equivalent O(14) atoms. In the sixth V site, V(6) is bonded in a 6-coordinate geometry to one O(13), one O(15), one O(5), one O(7), and two equivalent O(16) atoms. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one V(4) and two equivalent V(1) atoms. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Li(2), one V(1), and one V(3) atom. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one V(5) and two equivalent V(2) atoms. In the fourth O site, O(4) is bonded in a single-bond geometry to one V(1) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Li(1), one V(2), and one V(6) atom. In the sixth O site, O(6) is bonded in a single-bond geometry to one V(2) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one V(4), one V(6), and two equivalent V(3) atoms. In the eighth O site, O(8) is bonded in a single-bond geometry to one V(4) atom. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Li(2), two equivalent Li(1), and one V(3) atom. In the tenth O site, O(10) is bonded to one V(1), one V(3), and two equivalent V(4) atoms to form distorted OV4 trigonal pyramids that share corners with two equivalent O(15)Li2V2 tetrahedra and corners with two equivalent O(10)V4 trigonal pyramids. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to two equivalent Li(1) and one V(5) atom. In the twelfth O site, O(12) is bonded in a bent 120 degrees geometry to one V(1) and one V(5) atom. In the thirteenth O site, O(13) is bonded in a distorted bent 150 degrees geometry to one Li(1) and one V(6) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal non-coplanar geometry to one V(2) and two equivalent V(5) atoms. In the fifteenth O site, O(15) is bonded to two equivalent Li(2), one V(4), and one V(6) atom to form OLi2V2 tetrahedra that share corners with two equivalent O(15)Li2V2 tetrahedra and corners with two equivalent O(10)V4 trigonal pyramids. In the sixteenth O site, O(16) is bonded in a 3-coordinate geometry to one V(3) and two equivalent V(6) atoms. is represented by the CIF card [CIF]
data_LiV3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.645
_cell_length_b   6.836
_cell_length_c   12.015
_cell_angle_alpha   75.622
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   290.007
_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  0.000  0.180  0.320  1.0
  Li  Li1  1  0.500  0.529  0.051  1.0
  V  V2  1  0.500  0.266  0.798  1.0
  V  V3  1  0.000  0.692  0.465  1.0
  V  V4  1  0.500  0.120  0.077  1.0
  V  V5  1  0.000  0.878  0.917  1.0
  V  V6  1  0.500  0.309  0.536  1.0
  V  V7  1  0.000  0.738  0.200  1.0
  O  O8  1  0.000  0.184  0.827  1.0
  O  O9  1  0.500  0.325  0.956  1.0
  O  O10  1  0.500  0.606  0.460  1.0
  O  O11  1  0.500  0.497  0.724  1.0
  O  O12  1  0.000  0.871  0.324  1.0
  O  O13  1  0.000  0.827  0.556  1.0
  O  O14  1  0.000  0.044  0.076  1.0
  O  O15  1  0.000  0.762  0.816  1.0
  O  O16  1  0.500  0.241  0.182  1.0
  O  O17  1  0.500  0.946  0.933  1.0
  O  O18  1  0.500  0.179  0.437  1.0
  O  O19  1  0.500  0.140  0.674  1.0
  O  O20  1  0.000  0.503  0.276  1.0
  O  O21  1  0.000  0.393  0.540  1.0
  O  O22  1  0.000  0.667  0.049  1.0
  O  O23  1  0.500  0.808  0.173  1.0
[/CIF]
.