The compound described by LiMn4O8 is beta indium sulfide-derived structured and crystallizes in the triclinic P1 space group. Li(1) is bonded to one O(5), one O(6), one O(7), and one O(8) atom to form LiO4 tetrahedra that share corners with three equivalent Mn(1)O6 octahedra, corners with three equivalent Mn(2)O6 octahedra, corners with three equivalent Mn(3)O6 octahedra, and corners with three equivalent Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-64°. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(3), one O(4), one O(6), one O(7), and one O(8) atom to form MnO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, and edges with two equivalent Mn(4)O6 octahedra. In the second Mn site, Mn(2) is bonded to one O(2), one O(3), one O(4), one O(5), one O(7), and one O(8) atom to form distorted MnO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, and edges with two equivalent Mn(4)O6 octahedra. In the third Mn site, Mn(3) is bonded to one O(1), one O(2), one O(3), one O(5), one O(6), and one O(8) atom to form MnO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Mn(4)O6 octahedra. In the fourth Mn site, Mn(4) is bonded to one O(1), one O(2), one O(4), one O(5), one O(6), and one O(7) atom to form MnO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Mn(3)O6 octahedra. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Mn(1), one Mn(3), and one Mn(4) atom. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one Mn(2), one Mn(3), and one Mn(4) atom. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Mn(1), one Mn(2), and one Mn(3) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(2), and one Mn(4) atom. In the fifth O site, O(5) is bonded to one Li(1), one Mn(2), one Mn(3), and one Mn(4) atom to form a mixture of distorted corner and edge-sharing OLiMn3 tetrahedra. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one Li(1), one Mn(1), one Mn(3), and one Mn(4) atom. In the seventh O site, O(7) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Mn(1), one Mn(2), and one Mn(4) atom. In the eighth O site, O(8) is bonded to one Li(1), one Mn(1), one Mn(2), and one Mn(3) atom to form a mixture of distorted corner and edge-sharing OLiMn3 tetrahedra. is represented by the CIF card [CIF]
data_LiMn4O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.037
_cell_length_b   5.814
_cell_length_c   5.850
_cell_angle_alpha   60.087
_cell_angle_beta   59.068
_cell_angle_gamma   61.315
_symmetry_Int_Tables_number   1
_cell_volume   145.615
_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  0.136  0.117  0.128  1.0
  Mn  Mn1  1  0.500  0.502  0.501  1.0
  Mn  Mn2  1  0.998  0.501  0.500  1.0
  Mn  Mn3  1  0.502  0.500  0.997  1.0
  Mn  Mn4  1  0.500  0.998  0.501  1.0
  O  O5  1  0.299  0.727  0.747  1.0
  O  O6  1  0.725  0.745  0.728  1.0
  O  O7  1  0.723  0.302  0.730  1.0
  O  O8  1  0.702  0.759  0.282  1.0
  O  O9  1  0.271  0.257  0.269  1.0
  O  O10  1  0.706  0.270  0.254  1.0
  O  O11  1  0.288  0.245  0.720  1.0
  O  O12  1  0.273  0.703  0.268  1.0
[/CIF]
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The compound described by LiMn4O8 is beta indium sulfide-derived structured and crystallizes in the triclinic P1 space group. Li(1) is bonded to one O(5), one O(6), one O(7), and one O(8) atom to form LiO4 tetrahedra that share corners with three equivalent Mn(1)O6 octahedra, corners with three equivalent Mn(2)O6 octahedra, corners with three equivalent Mn(3)O6 octahedra, and corners with three equivalent Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-64°. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(3), one O(4), one O(6), one O(7), and one O(8) atom to form MnO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, and edges with two equivalent Mn(4)O6 octahedra. In the second Mn site, Mn(2) is bonded to one O(2), one O(3), one O(4), one O(5), one O(7), and one O(8) atom to form distorted MnO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, and edges with two equivalent Mn(4)O6 octahedra. In the third Mn site, Mn(3) is bonded to one O(1), one O(2), one O(3), one O(5), one O(6), and one O(8) atom to form MnO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Mn(4)O6 octahedra. In the fourth Mn site, Mn(4) is bonded to one O(1), one O(2), one O(4), one O(5), one O(6), and one O(7) atom to form MnO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Mn(3)O6 octahedra. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Mn(1), one Mn(3), and one Mn(4) atom. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one Mn(2), one Mn(3), and one Mn(4) atom. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Mn(1), one Mn(2), and one Mn(3) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(2), and one Mn(4) atom. In the fifth O site, O(5) is bonded to one Li(1), one Mn(2), one Mn(3), and one Mn(4) atom to form a mixture of distorted corner and edge-sharing OLiMn3 tetrahedra. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one Li(1), one Mn(1), one Mn(3), and one Mn(4) atom. In the seventh O site, O(7) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Mn(1), one Mn(2), and one Mn(4) atom. In the eighth O site, O(8) is bonded to one Li(1), one Mn(1), one Mn(2), and one Mn(3) atom to form a mixture of distorted corner and edge-sharing OLiMn3 tetrahedra. is represented by the CIF card [CIF]
data_LiMn4O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.037
_cell_length_b   5.814
_cell_length_c   5.850
_cell_angle_alpha   60.087
_cell_angle_beta   59.068
_cell_angle_gamma   61.315
_symmetry_Int_Tables_number   1
_cell_volume   145.615
_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  0.136  0.117  0.128  1.0
  Mn  Mn1  1  0.500  0.502  0.501  1.0
  Mn  Mn2  1  0.998  0.501  0.500  1.0
  Mn  Mn3  1  0.502  0.500  0.997  1.0
  Mn  Mn4  1  0.500  0.998  0.501  1.0
  O  O5  1  0.299  0.727  0.747  1.0
  O  O6  1  0.725  0.745  0.728  1.0
  O  O7  1  0.723  0.302  0.730  1.0
  O  O8  1  0.702  0.759  0.282  1.0
  O  O9  1  0.271  0.257  0.269  1.0
  O  O10  1  0.706  0.270  0.254  1.0
  O  O11  1  0.288  0.245  0.720  1.0
  O  O12  1  0.273  0.703  0.268  1.0
[/CIF]
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