The compound described by Li5MnO4 is pyrite-derived structured and crystallizes in the orthorhombic Pmn2_1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form distorted LiO4 tetrahedra that share corners with four equivalent Mn(1)O4 trigonal pyramids. In the second Li site, Li(2) is bonded in a 3-coordinate geometry to one O(1) and two equivalent O(3) atoms. In the third Li site, Li(3) is bonded in a 3-coordinate geometry to one O(2) and two equivalent O(3) atoms. Mn(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form distorted MnO4 trigonal pyramids that share corners with four equivalent Li(1)O4 tetrahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Li(1), two equivalent Li(2), and one Mn(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(1), two equivalent Li(3), and one Mn(1) atom. In the third O site, O(3) is bonded to one Li(1), two equivalent Li(2), two equivalent Li(3), and one Mn(1) atom to form corner-sharing OLi5Mn octahedra. The corner-sharing octahedral tilt angles range from 45-50°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li5MnO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.051
_cell_length_b   5.151
_cell_length_c   7.379
_cell_angle_alpha   89.997
_cell_angle_beta   89.999
_cell_angle_gamma   90.003
_symmetry_Int_Tables_number   1
_cell_volume   191.981
_cell_formula_units_Z   2
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  0.727  0.334  0.000  1.0
  Li  Li1  1  0.227  0.666  0.500  1.0
  Li  Li2  1  0.940  0.077  0.673  1.0
  Li  Li3  1  0.940  0.077  0.327  1.0
  Li  Li4  1  0.440  0.923  0.827  1.0
  Li  Li5  1  0.440  0.923  0.173  1.0
  Li  Li6  1  0.772  0.585  0.312  1.0
  Li  Li7  1  0.771  0.585  0.688  1.0
  Li  Li8  1  0.271  0.415  0.812  1.0
  Li  Li9  1  0.272  0.415  0.188  1.0
  Mn  Mn10  1  0.982  0.847  0.000  1.0
  Mn  Mn11  1  0.482  0.153  0.500  1.0
  O  O12  1  0.635  0.702  1.000  1.0
  O  O13  1  0.135  0.298  0.500  1.0
  O  O14  1  0.622  0.809  0.500  1.0
  O  O15  1  0.122  0.191  0.000  1.0
  O  O16  1  0.601  0.245  0.741  1.0
  O  O17  1  0.601  0.244  0.259  1.0
  O  O18  1  0.101  0.756  0.241  1.0
  O  O19  1  0.101  0.756  0.759  1.0
[/CIF]
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The compound described by Li5MnO4 is pyrite-derived structured and crystallizes in the orthorhombic Pmn2_1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form distorted LiO4 tetrahedra that share corners with four equivalent Mn(1)O4 trigonal pyramids. In the second Li site, Li(2) is bonded in a 3-coordinate geometry to one O(1) and two equivalent O(3) atoms. In the third Li site, Li(3) is bonded in a 3-coordinate geometry to one O(2) and two equivalent O(3) atoms. Mn(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form distorted MnO4 trigonal pyramids that share corners with four equivalent Li(1)O4 tetrahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Li(1), two equivalent Li(2), and one Mn(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(1), two equivalent Li(3), and one Mn(1) atom. In the third O site, O(3) is bonded to one Li(1), two equivalent Li(2), two equivalent Li(3), and one Mn(1) atom to form corner-sharing OLi5Mn octahedra. The corner-sharing octahedral tilt angles range from 45-50°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li5MnO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.051
_cell_length_b   5.151
_cell_length_c   7.379
_cell_angle_alpha   89.997
_cell_angle_beta   89.999
_cell_angle_gamma   90.003
_symmetry_Int_Tables_number   1
_cell_volume   191.981
_cell_formula_units_Z   2
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  0.727  0.334  0.000  1.0
  Li  Li1  1  0.227  0.666  0.500  1.0
  Li  Li2  1  0.940  0.077  0.673  1.0
  Li  Li3  1  0.940  0.077  0.327  1.0
  Li  Li4  1  0.440  0.923  0.827  1.0
  Li  Li5  1  0.440  0.923  0.173  1.0
  Li  Li6  1  0.772  0.585  0.312  1.0
  Li  Li7  1  0.771  0.585  0.688  1.0
  Li  Li8  1  0.271  0.415  0.812  1.0
  Li  Li9  1  0.272  0.415  0.188  1.0
  Mn  Mn10  1  0.982  0.847  0.000  1.0
  Mn  Mn11  1  0.482  0.153  0.500  1.0
  O  O12  1  0.635  0.702  1.000  1.0
  O  O13  1  0.135  0.298  0.500  1.0
  O  O14  1  0.622  0.809  0.500  1.0
  O  O15  1  0.122  0.191  0.000  1.0
  O  O16  1  0.601  0.245  0.741  1.0
  O  O17  1  0.601  0.244  0.259  1.0
  O  O18  1  0.101  0.756  0.241  1.0
  O  O19  1  0.101  0.756  0.759  1.0
[/CIF]
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