The compound described by LiMg2Mn3O8 is Spinel-derived structured and crystallizes in the trigonal R3m space group. Li(1) is bonded to one O(4) and three equivalent O(3) atoms to form LiO4 tetrahedra that share corners with three equivalent Mg(2)O6 octahedra and corners with nine equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-61°. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one O(1) and three equivalent O(2) atoms to form MgO4 tetrahedra that share corners with three equivalent Mg(2)O6 octahedra and corners with nine equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-60°. In the second Mg site, Mg(2) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form MgO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Mg(1)O4 tetrahedra, and edges with six equivalent Mn(1)O6 octahedra. Mn(1) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form MnO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Mg(1)O4 tetrahedra, edges with two equivalent Mg(2)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1) and three equivalent Mn(1) atoms to form distorted OMgMn3 trigonal pyramids that share corners with three equivalent O(2)Mg2Mn2 trigonal pyramids, corners with six equivalent O(3)LiMgMn2 trigonal pyramids, and edges with three equivalent O(2)Mg2Mn2 trigonal pyramids. In the second O site, O(2) is bonded to one Mg(1), one Mg(2), and two equivalent Mn(1) atoms to form distorted OMg2Mn2 trigonal pyramids that share  a cornercorner with one O(1)MgMn3 trigonal pyramid, corners with two equivalent O(2)Mg2Mn2 trigonal pyramids, corners with seven equivalent O(3)LiMgMn2 trigonal pyramids,  an edgeedge with one O(1)MgMn3 trigonal pyramid, and edges with two equivalent O(2)Mg2Mn2 trigonal pyramids. In the third O site, O(3) is bonded to one Li(1), one Mg(2), and two equivalent Mn(1) atoms to form distorted OLiMgMn2 trigonal pyramids that share corners with two equivalent O(3)LiMgMn2 trigonal pyramids, corners with two equivalent O(1)MgMn3 trigonal pyramids, corners with seven equivalent O(2)Mg2Mn2 trigonal pyramids, and edges with two equivalent O(3)LiMgMn2 trigonal pyramids. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Li(1) and three equivalent Mn(1) atoms. is represented by the CIF file [CIF]
data_LiMg2Mn3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.956
_cell_length_b   5.956
_cell_length_c   5.956
_cell_angle_alpha   59.974
_cell_angle_beta   59.974
_cell_angle_gamma   59.974
_symmetry_Int_Tables_number   1
_cell_volume   149.326
_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  0.117  0.117  0.117  1.0
  Mg  Mg1  1  0.883  0.883  0.883  1.0
  Mg  Mg2  1  0.500  0.500  0.500  1.0
  Mn  Mn3  1  0.004  0.499  0.499  1.0
  Mn  Mn4  1  0.499  0.004  0.499  1.0
  Mn  Mn5  1  0.499  0.499  0.004  1.0
  O  O6  1  0.742  0.742  0.742  1.0
  O  O7  1  0.745  0.745  0.290  1.0
  O  O8  1  0.745  0.290  0.745  1.0
  O  O9  1  0.290  0.745  0.745  1.0
  O  O10  1  0.255  0.708  0.255  1.0
  O  O11  1  0.708  0.255  0.255  1.0
  O  O12  1  0.255  0.255  0.708  1.0
  O  O13  1  0.259  0.259  0.259  1.0
[/CIF]
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The compound described by LiMg2Mn3O8 is Spinel-derived structured and crystallizes in the trigonal R3m space group. Li(1) is bonded to one O(4) and three equivalent O(3) atoms to form LiO4 tetrahedra that share corners with three equivalent Mg(2)O6 octahedra and corners with nine equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-61°. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one O(1) and three equivalent O(2) atoms to form MgO4 tetrahedra that share corners with three equivalent Mg(2)O6 octahedra and corners with nine equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-60°. In the second Mg site, Mg(2) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form MgO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Mg(1)O4 tetrahedra, and edges with six equivalent Mn(1)O6 octahedra. Mn(1) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form MnO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Mg(1)O4 tetrahedra, edges with two equivalent Mg(2)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1) and three equivalent Mn(1) atoms to form distorted OMgMn3 trigonal pyramids that share corners with three equivalent O(2)Mg2Mn2 trigonal pyramids, corners with six equivalent O(3)LiMgMn2 trigonal pyramids, and edges with three equivalent O(2)Mg2Mn2 trigonal pyramids. In the second O site, O(2) is bonded to one Mg(1), one Mg(2), and two equivalent Mn(1) atoms to form distorted OMg2Mn2 trigonal pyramids that share  a cornercorner with one O(1)MgMn3 trigonal pyramid, corners with two equivalent O(2)Mg2Mn2 trigonal pyramids, corners with seven equivalent O(3)LiMgMn2 trigonal pyramids,  an edgeedge with one O(1)MgMn3 trigonal pyramid, and edges with two equivalent O(2)Mg2Mn2 trigonal pyramids. In the third O site, O(3) is bonded to one Li(1), one Mg(2), and two equivalent Mn(1) atoms to form distorted OLiMgMn2 trigonal pyramids that share corners with two equivalent O(3)LiMgMn2 trigonal pyramids, corners with two equivalent O(1)MgMn3 trigonal pyramids, corners with seven equivalent O(2)Mg2Mn2 trigonal pyramids, and edges with two equivalent O(3)LiMgMn2 trigonal pyramids. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Li(1) and three equivalent Mn(1) atoms. is represented by the CIF file [CIF]
data_LiMg2Mn3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.956
_cell_length_b   5.956
_cell_length_c   5.956
_cell_angle_alpha   59.974
_cell_angle_beta   59.974
_cell_angle_gamma   59.974
_symmetry_Int_Tables_number   1
_cell_volume   149.326
_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  0.117  0.117  0.117  1.0
  Mg  Mg1  1  0.883  0.883  0.883  1.0
  Mg  Mg2  1  0.500  0.500  0.500  1.0
  Mn  Mn3  1  0.004  0.499  0.499  1.0
  Mn  Mn4  1  0.499  0.004  0.499  1.0
  Mn  Mn5  1  0.499  0.499  0.004  1.0
  O  O6  1  0.742  0.742  0.742  1.0
  O  O7  1  0.745  0.745  0.290  1.0
  O  O8  1  0.745  0.290  0.745  1.0
  O  O9  1  0.290  0.745  0.745  1.0
  O  O10  1  0.255  0.708  0.255  1.0
  O  O11  1  0.708  0.255  0.255  1.0
  O  O12  1  0.255  0.255  0.708  1.0
  O  O13  1  0.259  0.259  0.259  1.0
[/CIF]
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