The material described by Li4TiMn3O8 is Stannite-like 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(2), one O(4), one O(7), and one O(8) atom to form LiO4 tetrahedra that share corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent Ti(1)O4 tetrahedra, corners with two equivalent Mn(1)O4 tetrahedra, corners with two equivalent Mn(2)O4 tetrahedra, and corners with two equivalent Mn(3)O4 tetrahedra. In the second Li site, Li(2) is bonded to one O(1), one O(3), one O(5), and one O(6) atom to form LiO4 tetrahedra that share corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent Ti(1)O4 tetrahedra, corners with two equivalent Mn(1)O4 tetrahedra, corners with two equivalent Mn(2)O4 tetrahedra, and corners with two equivalent Mn(3)O4 tetrahedra. In the third Li site, Li(3) is bonded to one O(3), one O(4), one O(6), and one O(8) atom to form LiO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Ti(1)O4 tetrahedra, corners with two equivalent Mn(1)O4 tetrahedra, corners with two equivalent Mn(2)O4 tetrahedra, and corners with two equivalent Mn(3)O4 tetrahedra. In the fourth Li site, Li(4) is bonded to one O(1), one O(2), one O(5), and one O(7) atom to form LiO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Ti(1)O4 tetrahedra, corners with two equivalent Mn(1)O4 tetrahedra, corners with two equivalent Mn(2)O4 tetrahedra, and corners with two equivalent Mn(3)O4 tetrahedra. Ti(1) is bonded to one O(1), one O(2), one O(6), and one O(8) atom to form TiO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent Mn(1)O4 tetrahedra, and corners with two equivalent Mn(2)O4 tetrahedra. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(3), one O(7), and one O(8) atom to form MnO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent Ti(1)O4 tetrahedra, and corners with two equivalent Mn(3)O4 tetrahedra. In the second Mn site, Mn(2) is bonded to one O(2), one O(4), one O(5), and one O(6) atom to form MnO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent Ti(1)O4 tetrahedra, and corners with two equivalent Mn(3)O4 tetrahedra. In the third Mn site, Mn(3) is bonded to one O(3), one O(4), one O(5), and one O(7) atom to form MnO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent Mn(1)O4 tetrahedra, and corners with two equivalent Mn(2)O4 tetrahedra. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), one Li(4), one Ti(1), and one Mn(1) atom to form OLi2TiMn tetrahedra that share corners with two equivalent O(3)Li2Mn2 tetrahedra, corners with two equivalent O(5)Li2Mn2 tetrahedra, corners with two equivalent O(7)Li2Mn2 tetrahedra, corners with two equivalent O(2)Li2TiMn tetrahedra, corners with two equivalent O(6)Li2TiMn tetrahedra, and corners with two equivalent O(8)Li2TiMn tetrahedra. In the second O site, O(2) is bonded to one Li(1), one Li(4), one Ti(1), and one Mn(2) atom to form OLi2TiMn tetrahedra that share corners with two equivalent O(4)Li2Mn2 tetrahedra, corners with two equivalent O(5)Li2Mn2 tetrahedra, corners with two equivalent O(7)Li2Mn2 tetrahedra, corners with two equivalent O(1)Li2TiMn tetrahedra, corners with two equivalent O(6)Li2TiMn tetrahedra, and corners with two equivalent O(8)Li2TiMn tetrahedra. In the third O site, O(3) is bonded to one Li(2), one Li(3), one Mn(1), and one Mn(3) atom to form OLi2Mn2 tetrahedra that share corners with two equivalent O(4)Li2Mn2 tetrahedra, corners with two equivalent O(5)Li2Mn2 tetrahedra, corners with two equivalent O(7)Li2Mn2 tetrahedra, corners with two equivalent O(1)Li2TiMn tetrahedra, corners with two equivalent O(6)Li2TiMn tetrahedra, and corners with two equivalent O(8)Li2TiMn tetrahedra. In the fourth O site, O(4) is bonded to one Li(1), one Li(3), one Mn(2), and one Mn(3) atom to form OLi2Mn2 tetrahedra that share corners with two equivalent O(3)Li2Mn2 tetrahedra, corners with two equivalent O(5)Li2Mn2 tetrahedra, corners with two equivalent O(7)Li2Mn2 tetrahedra, corners with two equivalent O(2)Li2TiMn tetrahedra, corners with two equivalent O(6)Li2TiMn tetrahedra, and corners with two equivalent O(8)Li2TiMn tetrahedra. In the fifth O site, O(5) is bonded to one Li(2), one Li(4), one Mn(2), and one Mn(3) atom to form OLi2Mn2 tetrahedra that share corners with two equivalent O(3)Li2Mn2 tetrahedra, corners with two equivalent O(4)Li2Mn2 tetrahedra, corners with two equivalent O(7)Li2Mn2 tetrahedra, corners with two equivalent O(1)Li2TiMn tetrahedra, corners with two equivalent O(2)Li2TiMn tetrahedra, and corners with two equivalent O(6)Li2TiMn tetrahedra. In the sixth O site, O(6) is bonded to one Li(2), one Li(3), one Ti(1), and one Mn(2) atom to form OLi2TiMn tetrahedra that share corners with two equivalent O(3)Li2Mn2 tetrahedra, corners with two equivalent O(4)Li2Mn2 tetrahedra, corners with two equivalent O(5)Li2Mn2 tetrahedra, corners with two equivalent O(1)Li2TiMn tetrahedra, corners with two equivalent O(2)Li2TiMn tetrahedra, and corners with two equivalent O(8)Li2TiMn tetrahedra. In the seventh O site, O(7) is bonded to one Li(1), one Li(4), one Mn(1), and one Mn(3) atom to form OLi2Mn2 tetrahedra that share corners with two equivalent O(3)Li2Mn2 tetrahedra, corners with two equivalent O(4)Li2Mn2 tetrahedra, corners with two equivalent O(5)Li2Mn2 tetrahedra, corners with two equivalent O(1)Li2TiMn tetrahedra, corners with two equivalent O(2)Li2TiMn tetrahedra, and corners with two equivalent O(8)Li2TiMn tetrahedra. In the eighth O site, O(8) is bonded to one Li(1), one Li(3), one Ti(1), and one Mn(1) atom to form OLi2TiMn tetrahedra that share corners with two equivalent O(3)Li2Mn2 tetrahedra, corners with two equivalent O(4)Li2Mn2 tetrahedra, corners with two equivalent O(7)Li2Mn2 tetrahedra, corners with two equivalent O(1)Li2TiMn tetrahedra, corners with two equivalent O(2)Li2TiMn tetrahedra, and corners with two equivalent O(6)Li2TiMn tetrahedra. is represented by the CIF file [CIF]
data_Li4TiMn3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.140
_cell_length_b   5.651
_cell_length_c   6.589
_cell_angle_alpha   91.702
_cell_angle_beta   91.094
_cell_angle_gamma   89.095
_symmetry_Int_Tables_number   1
_cell_volume   191.250
_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  0.007  0.081  0.375  1.0
  Li  Li1  1  0.504  0.418  0.877  1.0
  Li  Li2  1  0.000  0.589  0.126  1.0
  Li  Li3  1  0.508  0.912  0.622  1.0
  Mn  Mn4  1  0.003  0.084  0.866  1.0
  Mn  Mn5  1  0.508  0.419  0.376  1.0
  Mn  Mn6  1  0.004  0.588  0.629  1.0
  O  O7  1  0.601  0.069  0.896  1.0
  O  O8  1  0.614  0.067  0.359  1.0
  O  O9  1  0.100  0.429  0.858  1.0
  O  O10  1  0.107  0.440  0.390  1.0
  O  O11  1  0.650  0.570  0.641  1.0
  O  O12  1  0.609  0.605  0.125  1.0
  O  O13  1  0.120  0.892  0.612  1.0
  O  O14  1  0.141  0.923  0.123  1.0
  Ti  Ti15  1  0.498  0.915  0.124  1.0
[/CIF]
.
The material described by Li4TiMn3O8 is Stannite-like 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(2), one O(4), one O(7), and one O(8) atom to form LiO4 tetrahedra that share corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent Ti(1)O4 tetrahedra, corners with two equivalent Mn(1)O4 tetrahedra, corners with two equivalent Mn(2)O4 tetrahedra, and corners with two equivalent Mn(3)O4 tetrahedra. In the second Li site, Li(2) is bonded to one O(1), one O(3), one O(5), and one O(6) atom to form LiO4 tetrahedra that share corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent Ti(1)O4 tetrahedra, corners with two equivalent Mn(1)O4 tetrahedra, corners with two equivalent Mn(2)O4 tetrahedra, and corners with two equivalent Mn(3)O4 tetrahedra. In the third Li site, Li(3) is bonded to one O(3), one O(4), one O(6), and one O(8) atom to form LiO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Ti(1)O4 tetrahedra, corners with two equivalent Mn(1)O4 tetrahedra, corners with two equivalent Mn(2)O4 tetrahedra, and corners with two equivalent Mn(3)O4 tetrahedra. In the fourth Li site, Li(4) is bonded to one O(1), one O(2), one O(5), and one O(7) atom to form LiO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Ti(1)O4 tetrahedra, corners with two equivalent Mn(1)O4 tetrahedra, corners with two equivalent Mn(2)O4 tetrahedra, and corners with two equivalent Mn(3)O4 tetrahedra. Ti(1) is bonded to one O(1), one O(2), one O(6), and one O(8) atom to form TiO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent Mn(1)O4 tetrahedra, and corners with two equivalent Mn(2)O4 tetrahedra. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(3), one O(7), and one O(8) atom to form MnO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent Ti(1)O4 tetrahedra, and corners with two equivalent Mn(3)O4 tetrahedra. In the second Mn site, Mn(2) is bonded to one O(2), one O(4), one O(5), and one O(6) atom to form MnO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent Ti(1)O4 tetrahedra, and corners with two equivalent Mn(3)O4 tetrahedra. In the third Mn site, Mn(3) is bonded to one O(3), one O(4), one O(5), and one O(7) atom to form MnO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent Mn(1)O4 tetrahedra, and corners with two equivalent Mn(2)O4 tetrahedra. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), one Li(4), one Ti(1), and one Mn(1) atom to form OLi2TiMn tetrahedra that share corners with two equivalent O(3)Li2Mn2 tetrahedra, corners with two equivalent O(5)Li2Mn2 tetrahedra, corners with two equivalent O(7)Li2Mn2 tetrahedra, corners with two equivalent O(2)Li2TiMn tetrahedra, corners with two equivalent O(6)Li2TiMn tetrahedra, and corners with two equivalent O(8)Li2TiMn tetrahedra. In the second O site, O(2) is bonded to one Li(1), one Li(4), one Ti(1), and one Mn(2) atom to form OLi2TiMn tetrahedra that share corners with two equivalent O(4)Li2Mn2 tetrahedra, corners with two equivalent O(5)Li2Mn2 tetrahedra, corners with two equivalent O(7)Li2Mn2 tetrahedra, corners with two equivalent O(1)Li2TiMn tetrahedra, corners with two equivalent O(6)Li2TiMn tetrahedra, and corners with two equivalent O(8)Li2TiMn tetrahedra. In the third O site, O(3) is bonded to one Li(2), one Li(3), one Mn(1), and one Mn(3) atom to form OLi2Mn2 tetrahedra that share corners with two equivalent O(4)Li2Mn2 tetrahedra, corners with two equivalent O(5)Li2Mn2 tetrahedra, corners with two equivalent O(7)Li2Mn2 tetrahedra, corners with two equivalent O(1)Li2TiMn tetrahedra, corners with two equivalent O(6)Li2TiMn tetrahedra, and corners with two equivalent O(8)Li2TiMn tetrahedra. In the fourth O site, O(4) is bonded to one Li(1), one Li(3), one Mn(2), and one Mn(3) atom to form OLi2Mn2 tetrahedra that share corners with two equivalent O(3)Li2Mn2 tetrahedra, corners with two equivalent O(5)Li2Mn2 tetrahedra, corners with two equivalent O(7)Li2Mn2 tetrahedra, corners with two equivalent O(2)Li2TiMn tetrahedra, corners with two equivalent O(6)Li2TiMn tetrahedra, and corners with two equivalent O(8)Li2TiMn tetrahedra. In the fifth O site, O(5) is bonded to one Li(2), one Li(4), one Mn(2), and one Mn(3) atom to form OLi2Mn2 tetrahedra that share corners with two equivalent O(3)Li2Mn2 tetrahedra, corners with two equivalent O(4)Li2Mn2 tetrahedra, corners with two equivalent O(7)Li2Mn2 tetrahedra, corners with two equivalent O(1)Li2TiMn tetrahedra, corners with two equivalent O(2)Li2TiMn tetrahedra, and corners with two equivalent O(6)Li2TiMn tetrahedra. In the sixth O site, O(6) is bonded to one Li(2), one Li(3), one Ti(1), and one Mn(2) atom to form OLi2TiMn tetrahedra that share corners with two equivalent O(3)Li2Mn2 tetrahedra, corners with two equivalent O(4)Li2Mn2 tetrahedra, corners with two equivalent O(5)Li2Mn2 tetrahedra, corners with two equivalent O(1)Li2TiMn tetrahedra, corners with two equivalent O(2)Li2TiMn tetrahedra, and corners with two equivalent O(8)Li2TiMn tetrahedra. In the seventh O site, O(7) is bonded to one Li(1), one Li(4), one Mn(1), and one Mn(3) atom to form OLi2Mn2 tetrahedra that share corners with two equivalent O(3)Li2Mn2 tetrahedra, corners with two equivalent O(4)Li2Mn2 tetrahedra, corners with two equivalent O(5)Li2Mn2 tetrahedra, corners with two equivalent O(1)Li2TiMn tetrahedra, corners with two equivalent O(2)Li2TiMn tetrahedra, and corners with two equivalent O(8)Li2TiMn tetrahedra. In the eighth O site, O(8) is bonded to one Li(1), one Li(3), one Ti(1), and one Mn(1) atom to form OLi2TiMn tetrahedra that share corners with two equivalent O(3)Li2Mn2 tetrahedra, corners with two equivalent O(4)Li2Mn2 tetrahedra, corners with two equivalent O(7)Li2Mn2 tetrahedra, corners with two equivalent O(1)Li2TiMn tetrahedra, corners with two equivalent O(2)Li2TiMn tetrahedra, and corners with two equivalent O(6)Li2TiMn tetrahedra. is represented by the CIF file [CIF]
data_Li4TiMn3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.140
_cell_length_b   5.651
_cell_length_c   6.589
_cell_angle_alpha   91.702
_cell_angle_beta   91.094
_cell_angle_gamma   89.095
_symmetry_Int_Tables_number   1
_cell_volume   191.250
_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  0.007  0.081  0.375  1.0
  Li  Li1  1  0.504  0.418  0.877  1.0
  Li  Li2  1  0.000  0.589  0.126  1.0
  Li  Li3  1  0.508  0.912  0.622  1.0
  Mn  Mn4  1  0.003  0.084  0.866  1.0
  Mn  Mn5  1  0.508  0.419  0.376  1.0
  Mn  Mn6  1  0.004  0.588  0.629  1.0
  O  O7  1  0.601  0.069  0.896  1.0
  O  O8  1  0.614  0.067  0.359  1.0
  O  O9  1  0.100  0.429  0.858  1.0
  O  O10  1  0.107  0.440  0.390  1.0
  O  O11  1  0.650  0.570  0.641  1.0
  O  O12  1  0.609  0.605  0.125  1.0
  O  O13  1  0.120  0.892  0.612  1.0
  O  O14  1  0.141  0.923  0.123  1.0
  Ti  Ti15  1  0.498  0.915  0.124  1.0
[/CIF]
.