The compound described by Li3Ti2Mn3O10 crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted square co-planar geometry to two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms. In the second Li site, Li(2) is bonded to one O(1), one O(4), two equivalent O(3), and two equivalent O(5) atoms to form LiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with three equivalent Mn(2)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, and edges with three equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-26°. Ti(1) is bonded to one O(1), one O(2), one O(4), one O(5), and two equivalent O(3) atoms to form TiO6 octahedra that share  a cornercorner with one Mn(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with three equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-17°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form MnO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with four equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 15-17°. In the second Mn site, Mn(2) is bonded to one O(4), one O(5), two equivalent O(1), and two equivalent O(2) atoms to form distorted MnO6 octahedra that share  a cornercorner with one Mn(1)O6 octahedra, corners with three equivalent Li(2)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with three equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-26°. There are five inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), one Ti(1), one Mn(1), and two equivalent Mn(2) atoms to form distorted OLiTiMn3 square pyramids that share  a cornercorner with one O(1)LiTiMn3 square pyramid, corners with two equivalent O(3)Li3Ti2 square pyramids, corners with three equivalent O(5)Li3TiMn square pyramids,  an edgeedge with one O(3)Li3Ti2 square pyramid,  an edgeedge with one O(5)Li3TiMn square pyramid, and  an edgeedge with one O(1)LiTiMn3 square pyramid. In the second O site, O(2) is bonded in a see-saw-like geometry to one Ti(1), one Mn(1), and two equivalent Mn(2) atoms. In the third O site, O(3) is bonded to one Li(1), two equivalent Li(2), and two equivalent Ti(1) atoms to form OLi3Ti2 square pyramids that share  a cornercorner with one O(3)Li3Ti2 square pyramid, corners with two equivalent O(5)Li3TiMn square pyramids, corners with two equivalent O(1)LiTiMn3 square pyramids,  an edgeedge with one O(1)LiTiMn3 square pyramid, edges with two equivalent O(3)Li3Ti2 square pyramids, and edges with three equivalent O(5)Li3TiMn square pyramids. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Li(1), one Li(2), one Ti(1), one Mn(1), and one Mn(2) atom. In the fifth O site, O(5) is bonded to one Li(1), two equivalent Li(2), one Ti(1), and one Mn(2) atom to form OLi3TiMn square pyramids that share  a cornercorner with one O(5)Li3TiMn square pyramid, corners with two equivalent O(3)Li3Ti2 square pyramids, corners with three equivalent O(1)LiTiMn3 square pyramids,  an edgeedge with one O(5)Li3TiMn square pyramid,  an edgeedge with one O(1)LiTiMn3 square pyramid, and edges with three equivalent O(3)Li3Ti2 square pyramids. is represented by the CIF card [CIF]
data_Li3Ti2Mn3O10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.084
_cell_length_b   5.244
_cell_length_c   7.775
_cell_angle_alpha   104.161
_cell_angle_beta   104.887
_cell_angle_gamma   80.536
_symmetry_Int_Tables_number   1
_cell_volume   193.070
_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  1.000  0.500  0.500  1.0
  Li  Li1  1  0.491  0.232  0.400  1.0
  Li  Li2  1  0.509  0.768  0.600  1.0
  Mn  Mn3  1  0.500  0.000  0.000  1.0
  Mn  Mn4  1  0.010  0.688  0.895  1.0
  Mn  Mn5  1  0.990  0.312  0.105  1.0
  O  O6  1  0.763  0.005  0.847  1.0
  O  O7  1  0.237  0.995  0.153  1.0
  O  O8  1  0.195  0.340  0.928  1.0
  O  O9  1  0.805  0.660  0.072  1.0
  O  O10  1  0.211  0.120  0.525  1.0
  O  O11  1  0.789  0.880  0.475  1.0
  O  O12  1  0.744  0.189  0.214  1.0
  O  O13  1  0.256  0.811  0.786  1.0
  O  O14  1  0.775  0.432  0.647  1.0
  O  O15  1  0.225  0.568  0.353  1.0
  Ti  Ti16  1  0.970  0.120  0.683  1.0
  Ti  Ti17  1  0.030  0.880  0.317  1.0
[/CIF]
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The compound described by Li3Ti2Mn3O10 crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted square co-planar geometry to two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms. In the second Li site, Li(2) is bonded to one O(1), one O(4), two equivalent O(3), and two equivalent O(5) atoms to form LiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with three equivalent Mn(2)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, and edges with three equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-26°. Ti(1) is bonded to one O(1), one O(2), one O(4), one O(5), and two equivalent O(3) atoms to form TiO6 octahedra that share  a cornercorner with one Mn(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with three equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-17°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form MnO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with four equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 15-17°. In the second Mn site, Mn(2) is bonded to one O(4), one O(5), two equivalent O(1), and two equivalent O(2) atoms to form distorted MnO6 octahedra that share  a cornercorner with one Mn(1)O6 octahedra, corners with three equivalent Li(2)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with three equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-26°. There are five inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), one Ti(1), one Mn(1), and two equivalent Mn(2) atoms to form distorted OLiTiMn3 square pyramids that share  a cornercorner with one O(1)LiTiMn3 square pyramid, corners with two equivalent O(3)Li3Ti2 square pyramids, corners with three equivalent O(5)Li3TiMn square pyramids,  an edgeedge with one O(3)Li3Ti2 square pyramid,  an edgeedge with one O(5)Li3TiMn square pyramid, and  an edgeedge with one O(1)LiTiMn3 square pyramid. In the second O site, O(2) is bonded in a see-saw-like geometry to one Ti(1), one Mn(1), and two equivalent Mn(2) atoms. In the third O site, O(3) is bonded to one Li(1), two equivalent Li(2), and two equivalent Ti(1) atoms to form OLi3Ti2 square pyramids that share  a cornercorner with one O(3)Li3Ti2 square pyramid, corners with two equivalent O(5)Li3TiMn square pyramids, corners with two equivalent O(1)LiTiMn3 square pyramids,  an edgeedge with one O(1)LiTiMn3 square pyramid, edges with two equivalent O(3)Li3Ti2 square pyramids, and edges with three equivalent O(5)Li3TiMn square pyramids. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Li(1), one Li(2), one Ti(1), one Mn(1), and one Mn(2) atom. In the fifth O site, O(5) is bonded to one Li(1), two equivalent Li(2), one Ti(1), and one Mn(2) atom to form OLi3TiMn square pyramids that share  a cornercorner with one O(5)Li3TiMn square pyramid, corners with two equivalent O(3)Li3Ti2 square pyramids, corners with three equivalent O(1)LiTiMn3 square pyramids,  an edgeedge with one O(5)Li3TiMn square pyramid,  an edgeedge with one O(1)LiTiMn3 square pyramid, and edges with three equivalent O(3)Li3Ti2 square pyramids. is represented by the CIF card [CIF]
data_Li3Ti2Mn3O10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.084
_cell_length_b   5.244
_cell_length_c   7.775
_cell_angle_alpha   104.161
_cell_angle_beta   104.887
_cell_angle_gamma   80.536
_symmetry_Int_Tables_number   1
_cell_volume   193.070
_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  1.000  0.500  0.500  1.0
  Li  Li1  1  0.491  0.232  0.400  1.0
  Li  Li2  1  0.509  0.768  0.600  1.0
  Mn  Mn3  1  0.500  0.000  0.000  1.0
  Mn  Mn4  1  0.010  0.688  0.895  1.0
  Mn  Mn5  1  0.990  0.312  0.105  1.0
  O  O6  1  0.763  0.005  0.847  1.0
  O  O7  1  0.237  0.995  0.153  1.0
  O  O8  1  0.195  0.340  0.928  1.0
  O  O9  1  0.805  0.660  0.072  1.0
  O  O10  1  0.211  0.120  0.525  1.0
  O  O11  1  0.789  0.880  0.475  1.0
  O  O12  1  0.744  0.189  0.214  1.0
  O  O13  1  0.256  0.811  0.786  1.0
  O  O14  1  0.775  0.432  0.647  1.0
  O  O15  1  0.225  0.568  0.353  1.0
  Ti  Ti16  1  0.970  0.120  0.683  1.0
  Ti  Ti17  1  0.030  0.880  0.317  1.0
[/CIF]
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