The material described by Li3Mn3SiO8 crystallizes in the monoclinic P2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form LiO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with four equivalent Si(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-8°. In the second Li site, Li(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with six equivalent Mn(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Si(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-20°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form MnO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Si(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles are 8°. In the second Mn site, Mn(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form MnO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Si(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-20°. Si(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form SiO6 octahedra that share corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(2), two equivalent Mn(2), and one Si(1) atom to form OLi2Mn2Si square pyramids that share corners with four equivalent O(2)Li3Mn3 octahedra,  a cornercorner with one O(1)Li2Mn2Si square pyramid, corners with four equivalent O(3)Li2Mn2Si square pyramids, edges with two equivalent O(2)Li3Mn3 octahedra, edges with two equivalent O(1)Li2Mn2Si square pyramids, and edges with four equivalent O(3)Li2Mn2Si square pyramids. The corner-sharing octahedral tilt angles range from 12-13°. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(2), one Mn(1), and two equivalent Mn(2) atoms to form OLi3Mn3 octahedra that share corners with two equivalent O(2)Li3Mn3 octahedra, corners with four equivalent O(1)Li2Mn2Si square pyramids, edges with two equivalent O(2)Li3Mn3 octahedra, edges with two equivalent O(1)Li2Mn2Si square pyramids, and edges with eight equivalent O(3)Li2Mn2Si square pyramids. The corner-sharing octahedra are not tilted. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Mn(1), one Mn(2), and one Si(1) atom to form OLi2Mn2Si square pyramids that share corners with two equivalent O(1)Li2Mn2Si square pyramids, corners with seven equivalent O(3)Li2Mn2Si square pyramids, edges with four equivalent O(2)Li3Mn3 octahedra, edges with two equivalent O(1)Li2Mn2Si square pyramids, and edges with two equivalent O(3)Li2Mn2Si square pyramids. is represented by the CIF card [CIF]
data_Li3Mn3SiO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.274
_cell_length_b   5.325
_cell_length_c   5.645
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   111.964
_symmetry_Int_Tables_number   1
_cell_volume   147.009
_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  1.000  0.500  1.0
  Li  Li1  1  1.000  0.500  0.241  1.0
  Li  Li2  1  1.000  0.500  0.759  1.0
  Mn  Mn3  1  0.500  0.500  0.500  1.0
  Mn  Mn4  1  0.500  1.000  0.248  1.0
  Mn  Mn5  1  0.500  1.000  0.752  1.0
  O  O6  1  0.310  0.734  0.000  1.0
  O  O7  1  0.690  0.266  0.000  1.0
  O  O8  1  0.264  0.788  0.500  1.0
  O  O9  1  0.736  0.212  0.500  1.0
  O  O10  1  0.718  0.700  0.234  1.0
  O  O11  1  0.282  0.300  0.234  1.0
  O  O12  1  0.718  0.700  0.766  1.0
  O  O13  1  0.282  0.300  0.766  1.0
  Si  Si14  1  0.500  0.500  1.000  1.0
[/CIF]
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The material described by Li3Mn3SiO8 crystallizes in the monoclinic P2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form LiO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with four equivalent Si(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-8°. In the second Li site, Li(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with six equivalent Mn(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Si(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-20°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form MnO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Si(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles are 8°. In the second Mn site, Mn(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form MnO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Si(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-20°. Si(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form SiO6 octahedra that share corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(2), two equivalent Mn(2), and one Si(1) atom to form OLi2Mn2Si square pyramids that share corners with four equivalent O(2)Li3Mn3 octahedra,  a cornercorner with one O(1)Li2Mn2Si square pyramid, corners with four equivalent O(3)Li2Mn2Si square pyramids, edges with two equivalent O(2)Li3Mn3 octahedra, edges with two equivalent O(1)Li2Mn2Si square pyramids, and edges with four equivalent O(3)Li2Mn2Si square pyramids. The corner-sharing octahedral tilt angles range from 12-13°. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(2), one Mn(1), and two equivalent Mn(2) atoms to form OLi3Mn3 octahedra that share corners with two equivalent O(2)Li3Mn3 octahedra, corners with four equivalent O(1)Li2Mn2Si square pyramids, edges with two equivalent O(2)Li3Mn3 octahedra, edges with two equivalent O(1)Li2Mn2Si square pyramids, and edges with eight equivalent O(3)Li2Mn2Si square pyramids. The corner-sharing octahedra are not tilted. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Mn(1), one Mn(2), and one Si(1) atom to form OLi2Mn2Si square pyramids that share corners with two equivalent O(1)Li2Mn2Si square pyramids, corners with seven equivalent O(3)Li2Mn2Si square pyramids, edges with four equivalent O(2)Li3Mn3 octahedra, edges with two equivalent O(1)Li2Mn2Si square pyramids, and edges with two equivalent O(3)Li2Mn2Si square pyramids. is represented by the CIF card [CIF]
data_Li3Mn3SiO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.274
_cell_length_b   5.325
_cell_length_c   5.645
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   111.964
_symmetry_Int_Tables_number   1
_cell_volume   147.009
_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  1.000  0.500  1.0
  Li  Li1  1  1.000  0.500  0.241  1.0
  Li  Li2  1  1.000  0.500  0.759  1.0
  Mn  Mn3  1  0.500  0.500  0.500  1.0
  Mn  Mn4  1  0.500  1.000  0.248  1.0
  Mn  Mn5  1  0.500  1.000  0.752  1.0
  O  O6  1  0.310  0.734  0.000  1.0
  O  O7  1  0.690  0.266  0.000  1.0
  O  O8  1  0.264  0.788  0.500  1.0
  O  O9  1  0.736  0.212  0.500  1.0
  O  O10  1  0.718  0.700  0.234  1.0
  O  O11  1  0.282  0.300  0.234  1.0
  O  O12  1  0.718  0.700  0.766  1.0
  O  O13  1  0.282  0.300  0.766  1.0
  Si  Si14  1  0.500  0.500  1.000  1.0
[/CIF]
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