The crystal structure described by Li4TiV3O8 is Caswellsilverite-derived structured and crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(3), one O(4), one O(5), one O(6), and one O(8) atom to form LiO6 octahedra that share corners with six equivalent V(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and edges with two equivalent V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-18°. In the second Li site, Li(2) is bonded to one O(2), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form LiO6 octahedra that share corners with six equivalent V(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, and edges with two equivalent V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-11°. In the third Li site, Li(3) is bonded to one O(1), one O(2), one O(3), one O(6), one O(7), and one O(8) atom to form LiO6 octahedra that share corners with six equivalent V(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, and edges with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-12°. In the fourth Li site, Li(4) is bonded to one O(1), one O(2), one O(4), one O(5), one O(7), and one O(8) atom to form LiO6 octahedra that share corners with six equivalent Ti(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and edges with two equivalent V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-16°. Ti(1) is bonded to one O(1), one O(2), one O(4), one O(5), one O(7), and one O(8) atom to form TiO6 octahedra that share corners with six equivalent Li(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and edges with two equivalent V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-16°. There are three inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(3), one O(4), one O(5), one O(6), and one O(8) atom to form VO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and edges with two equivalent V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-18°. In the second V site, V(2) is bonded to one O(2), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form VO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, and edges with two equivalent V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-11°. In the third V site, V(3) is bonded to one O(1), one O(2), one O(3), one O(6), one O(7), and one O(8) atom to form VO6 octahedra that share corners with six equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, and edges with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-12°. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(3), one Li(4), one Ti(1), one V(1), and one V(3) atom to form distorted OLi3TiV2 octahedra that share corners with six equivalent O(8)Li3TiV2 octahedra, edges with two equivalent O(2)Li3TiV2 octahedra, edges with two equivalent O(4)Li3TiV2 octahedra, edges with two equivalent O(5)Li3TiV2 octahedra, edges with two equivalent O(7)Li3TiV2 octahedra, edges with two equivalent O(3)Li3V3 octahedra, and edges with two equivalent O(6)Li3V3 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second O site, O(2) is bonded to one Li(2), one Li(3), one Li(4), one Ti(1), one V(2), and one V(3) atom to form OLi3TiV2 octahedra that share corners with six equivalent O(7)Li3TiV2 octahedra, edges with two equivalent O(1)Li3TiV2 octahedra, edges with two equivalent O(4)Li3TiV2 octahedra, edges with two equivalent O(5)Li3TiV2 octahedra, edges with two equivalent O(8)Li3TiV2 octahedra, edges with two equivalent O(3)Li3V3 octahedra, and edges with two equivalent O(6)Li3V3 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Li(3), one V(1), one V(2), and one V(3) atom to form OLi3V3 octahedra that share corners with six equivalent O(6)Li3V3 octahedra, edges with two equivalent O(1)Li3TiV2 octahedra, edges with two equivalent O(2)Li3TiV2 octahedra, edges with two equivalent O(4)Li3TiV2 octahedra, edges with two equivalent O(5)Li3TiV2 octahedra, edges with two equivalent O(7)Li3TiV2 octahedra, and edges with two equivalent O(8)Li3TiV2 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Li(4), one Ti(1), one V(1), and one V(2) atom to form distorted OLi3TiV2 octahedra that share corners with six equivalent O(5)Li3TiV2 octahedra, edges with two equivalent O(1)Li3TiV2 octahedra, edges with two equivalent O(2)Li3TiV2 octahedra, edges with two equivalent O(7)Li3TiV2 octahedra, edges with two equivalent O(8)Li3TiV2 octahedra, edges with two equivalent O(3)Li3V3 octahedra, and edges with two equivalent O(6)Li3V3 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the fifth O site, O(5) is bonded to one Li(1), one Li(2), one Li(4), one Ti(1), one V(1), and one V(2) atom to form distorted OLi3TiV2 octahedra that share corners with six equivalent O(4)Li3TiV2 octahedra, edges with two equivalent O(1)Li3TiV2 octahedra, edges with two equivalent O(2)Li3TiV2 octahedra, edges with two equivalent O(7)Li3TiV2 octahedra, edges with two equivalent O(8)Li3TiV2 octahedra, edges with two equivalent O(3)Li3V3 octahedra, and edges with two equivalent O(6)Li3V3 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the sixth O site, O(6) is bonded to one Li(1), one Li(2), one Li(3), one V(1), one V(2), and one V(3) atom to form OLi3V3 octahedra that share corners with six equivalent O(3)Li3V3 octahedra, edges with two equivalent O(1)Li3TiV2 octahedra, edges with two equivalent O(2)Li3TiV2 octahedra, edges with two equivalent O(4)Li3TiV2 octahedra, edges with two equivalent O(5)Li3TiV2 octahedra, edges with two equivalent O(7)Li3TiV2 octahedra, and edges with two equivalent O(8)Li3TiV2 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the seventh O site, O(7) is bonded to one Li(2), one Li(3), one Li(4), one Ti(1), one V(2), and one V(3) atom to form OLi3TiV2 octahedra that share corners with six equivalent O(2)Li3TiV2 octahedra, edges with two equivalent O(1)Li3TiV2 octahedra, edges with two equivalent O(4)Li3TiV2 octahedra, edges with two equivalent O(5)Li3TiV2 octahedra, edges with two equivalent O(8)Li3TiV2 octahedra, edges with two equivalent O(3)Li3V3 octahedra, and edges with two equivalent O(6)Li3V3 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the eighth O site, O(8) is bonded to one Li(1), one Li(3), one Li(4), one Ti(1), one V(1), and one V(3) atom to form distorted OLi3TiV2 octahedra that share corners with six equivalent O(1)Li3TiV2 octahedra, edges with two equivalent O(2)Li3TiV2 octahedra, edges with two equivalent O(4)Li3TiV2 octahedra, edges with two equivalent O(5)Li3TiV2 octahedra, edges with two equivalent O(7)Li3TiV2 octahedra, edges with two equivalent O(3)Li3V3 octahedra, and edges with two equivalent O(6)Li3V3 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. is represented by the CIF file [CIF]
data_Li4TiV3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.965
_cell_length_b   5.967
_cell_length_c   5.999
_cell_angle_alpha   119.756
_cell_angle_beta   90.417
_cell_angle_gamma   119.530
_symmetry_Int_Tables_number   1
_cell_volume   152.049
_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  0.497  0.492  0.501  1.0
  Li  Li1  1  0.003  0.993  0.498  1.0
  Li  Li2  1  0.996  0.489  0.502  1.0
  Li  Li3  1  0.501  0.994  0.500  1.0
  Ti  Ti4  1  0.999  0.995  0.001  1.0
  V  V5  1  0.000  0.495  0.000  1.0
  V  V6  1  0.498  0.995  0.001  1.0
  V  V7  1  0.500  0.496  1.000  1.0
  O  O8  1  0.295  0.535  0.230  1.0
  O  O9  1  0.768  0.008  0.231  1.0
  O  O10  1  0.771  0.525  0.233  1.0
  O  O11  1  0.708  0.974  0.772  1.0
  O  O12  1  0.291  0.016  0.230  1.0
  O  O13  1  0.229  0.465  0.767  1.0
  O  O14  1  0.228  0.980  0.771  1.0
  O  O15  1  0.703  0.455  0.771  1.0
[/CIF]
.
The crystal structure described by Li4TiV3O8 is Caswellsilverite-derived structured and crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(3), one O(4), one O(5), one O(6), and one O(8) atom to form LiO6 octahedra that share corners with six equivalent V(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and edges with two equivalent V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-18°. In the second Li site, Li(2) is bonded to one O(2), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form LiO6 octahedra that share corners with six equivalent V(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, and edges with two equivalent V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-11°. In the third Li site, Li(3) is bonded to one O(1), one O(2), one O(3), one O(6), one O(7), and one O(8) atom to form LiO6 octahedra that share corners with six equivalent V(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, and edges with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-12°. In the fourth Li site, Li(4) is bonded to one O(1), one O(2), one O(4), one O(5), one O(7), and one O(8) atom to form LiO6 octahedra that share corners with six equivalent Ti(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and edges with two equivalent V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-16°. Ti(1) is bonded to one O(1), one O(2), one O(4), one O(5), one O(7), and one O(8) atom to form TiO6 octahedra that share corners with six equivalent Li(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and edges with two equivalent V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-16°. There are three inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(3), one O(4), one O(5), one O(6), and one O(8) atom to form VO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and edges with two equivalent V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-18°. In the second V site, V(2) is bonded to one O(2), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form VO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, and edges with two equivalent V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-11°. In the third V site, V(3) is bonded to one O(1), one O(2), one O(3), one O(6), one O(7), and one O(8) atom to form VO6 octahedra that share corners with six equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, and edges with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-12°. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(3), one Li(4), one Ti(1), one V(1), and one V(3) atom to form distorted OLi3TiV2 octahedra that share corners with six equivalent O(8)Li3TiV2 octahedra, edges with two equivalent O(2)Li3TiV2 octahedra, edges with two equivalent O(4)Li3TiV2 octahedra, edges with two equivalent O(5)Li3TiV2 octahedra, edges with two equivalent O(7)Li3TiV2 octahedra, edges with two equivalent O(3)Li3V3 octahedra, and edges with two equivalent O(6)Li3V3 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second O site, O(2) is bonded to one Li(2), one Li(3), one Li(4), one Ti(1), one V(2), and one V(3) atom to form OLi3TiV2 octahedra that share corners with six equivalent O(7)Li3TiV2 octahedra, edges with two equivalent O(1)Li3TiV2 octahedra, edges with two equivalent O(4)Li3TiV2 octahedra, edges with two equivalent O(5)Li3TiV2 octahedra, edges with two equivalent O(8)Li3TiV2 octahedra, edges with two equivalent O(3)Li3V3 octahedra, and edges with two equivalent O(6)Li3V3 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Li(3), one V(1), one V(2), and one V(3) atom to form OLi3V3 octahedra that share corners with six equivalent O(6)Li3V3 octahedra, edges with two equivalent O(1)Li3TiV2 octahedra, edges with two equivalent O(2)Li3TiV2 octahedra, edges with two equivalent O(4)Li3TiV2 octahedra, edges with two equivalent O(5)Li3TiV2 octahedra, edges with two equivalent O(7)Li3TiV2 octahedra, and edges with two equivalent O(8)Li3TiV2 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Li(4), one Ti(1), one V(1), and one V(2) atom to form distorted OLi3TiV2 octahedra that share corners with six equivalent O(5)Li3TiV2 octahedra, edges with two equivalent O(1)Li3TiV2 octahedra, edges with two equivalent O(2)Li3TiV2 octahedra, edges with two equivalent O(7)Li3TiV2 octahedra, edges with two equivalent O(8)Li3TiV2 octahedra, edges with two equivalent O(3)Li3V3 octahedra, and edges with two equivalent O(6)Li3V3 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the fifth O site, O(5) is bonded to one Li(1), one Li(2), one Li(4), one Ti(1), one V(1), and one V(2) atom to form distorted OLi3TiV2 octahedra that share corners with six equivalent O(4)Li3TiV2 octahedra, edges with two equivalent O(1)Li3TiV2 octahedra, edges with two equivalent O(2)Li3TiV2 octahedra, edges with two equivalent O(7)Li3TiV2 octahedra, edges with two equivalent O(8)Li3TiV2 octahedra, edges with two equivalent O(3)Li3V3 octahedra, and edges with two equivalent O(6)Li3V3 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the sixth O site, O(6) is bonded to one Li(1), one Li(2), one Li(3), one V(1), one V(2), and one V(3) atom to form OLi3V3 octahedra that share corners with six equivalent O(3)Li3V3 octahedra, edges with two equivalent O(1)Li3TiV2 octahedra, edges with two equivalent O(2)Li3TiV2 octahedra, edges with two equivalent O(4)Li3TiV2 octahedra, edges with two equivalent O(5)Li3TiV2 octahedra, edges with two equivalent O(7)Li3TiV2 octahedra, and edges with two equivalent O(8)Li3TiV2 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the seventh O site, O(7) is bonded to one Li(2), one Li(3), one Li(4), one Ti(1), one V(2), and one V(3) atom to form OLi3TiV2 octahedra that share corners with six equivalent O(2)Li3TiV2 octahedra, edges with two equivalent O(1)Li3TiV2 octahedra, edges with two equivalent O(4)Li3TiV2 octahedra, edges with two equivalent O(5)Li3TiV2 octahedra, edges with two equivalent O(8)Li3TiV2 octahedra, edges with two equivalent O(3)Li3V3 octahedra, and edges with two equivalent O(6)Li3V3 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the eighth O site, O(8) is bonded to one Li(1), one Li(3), one Li(4), one Ti(1), one V(1), and one V(3) atom to form distorted OLi3TiV2 octahedra that share corners with six equivalent O(1)Li3TiV2 octahedra, edges with two equivalent O(2)Li3TiV2 octahedra, edges with two equivalent O(4)Li3TiV2 octahedra, edges with two equivalent O(5)Li3TiV2 octahedra, edges with two equivalent O(7)Li3TiV2 octahedra, edges with two equivalent O(3)Li3V3 octahedra, and edges with two equivalent O(6)Li3V3 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. is represented by the CIF file [CIF]
data_Li4TiV3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.965
_cell_length_b   5.967
_cell_length_c   5.999
_cell_angle_alpha   119.756
_cell_angle_beta   90.417
_cell_angle_gamma   119.530
_symmetry_Int_Tables_number   1
_cell_volume   152.049
_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  0.497  0.492  0.501  1.0
  Li  Li1  1  0.003  0.993  0.498  1.0
  Li  Li2  1  0.996  0.489  0.502  1.0
  Li  Li3  1  0.501  0.994  0.500  1.0
  Ti  Ti4  1  0.999  0.995  0.001  1.0
  V  V5  1  0.000  0.495  0.000  1.0
  V  V6  1  0.498  0.995  0.001  1.0
  V  V7  1  0.500  0.496  1.000  1.0
  O  O8  1  0.295  0.535  0.230  1.0
  O  O9  1  0.768  0.008  0.231  1.0
  O  O10  1  0.771  0.525  0.233  1.0
  O  O11  1  0.708  0.974  0.772  1.0
  O  O12  1  0.291  0.016  0.230  1.0
  O  O13  1  0.229  0.465  0.767  1.0
  O  O14  1  0.228  0.980  0.771  1.0
  O  O15  1  0.703  0.455  0.771  1.0
[/CIF]
.