The compound described by Li4MnO3 crystallizes in the triclinic P1 space group. There are eight inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted trigonal planar geometry to one O(1), one O(4), and one O(5) atom. In the second Li site, Li(2) is bonded in a distorted trigonal planar geometry to one O(2), one O(3), and one O(6) atom. In the third Li site, Li(3) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(3), and one O(5) atom. In the fourth Li site, Li(4) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(4), and one O(6) atom. In the fifth Li site, Li(5) is bonded to one O(1), one O(3), one O(4), and one O(5) atom to form a mixture of distorted corner and edge-sharing LiO4 trigonal pyramids. In the sixth Li site, Li(6) is bonded to one O(2), one O(3), one O(4), and one O(6) atom to form a mixture of distorted corner and edge-sharing LiO4 trigonal pyramids. In the seventh Li site, Li(7) is bonded to one O(2), one O(3), one O(5), and one O(6) atom to form a mixture of distorted corner and edge-sharing LiO4 tetrahedra. In the eighth Li site, Li(8) is bonded to one O(1), one O(4), one O(5), and one O(6) atom to form a mixture of distorted corner and edge-sharing LiO4 tetrahedra. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a distorted trigonal planar geometry to one O(1), one O(3), and one O(5) atom. In the second Mn site, Mn(2) is bonded in a distorted trigonal planar geometry to one O(2), one O(4), and one O(6) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(3), one Li(4), one Li(5), one Li(8), and one Mn(1) atom to form a mixture of distorted corner and edge-sharing OLi5Mn pentagonal pyramids. The corner-sharing octahedral tilt angles range from 42-47°. In the second O site, O(2) is bonded to one Li(2), one Li(3), one Li(4), one Li(6), one Li(7), and one Mn(2) atom to form a mixture of distorted corner and edge-sharing OLi5Mn pentagonal pyramids. The corner-sharing octahedral tilt angles range from 42-47°. In the third O site, O(3) is bonded to one Li(2), one Li(3), one Li(5), one Li(6), one Li(7), and one Mn(1) atom to form a mixture of corner and edge-sharing OLi5Mn octahedra. The corner-sharing octahedral tilt angles are 66°. In the fourth O site, O(4) is bonded to one Li(1), one Li(4), one Li(5), one Li(6), one Li(8), and one Mn(2) atom to form a mixture of corner and edge-sharing OLi5Mn octahedra. The corner-sharing octahedral tilt angles are 66°. In the fifth O site, O(5) is bonded in a 6-coordinate geometry to one Li(1), one Li(3), one Li(5), one Li(7), one Li(8), and one Mn(1) atom. In the sixth O site, O(6) is bonded in a 6-coordinate geometry to one Li(2), one Li(4), one Li(6), one Li(7), one Li(8), and one Mn(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li4MnO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.098
_cell_length_b   5.820
_cell_length_c   6.813
_cell_angle_alpha   108.760
_cell_angle_beta   90.158
_cell_angle_gamma   115.826
_symmetry_Int_Tables_number   1
_cell_volume   169.859
_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  0.266  0.239  0.922  1.0
  Li  Li1  1  0.974  0.240  0.422  1.0
  Li  Li2  1  0.567  0.450  0.641  1.0
  Li  Li3  1  0.884  0.449  0.140  1.0
  Li  Li4  1  0.077  0.589  0.831  1.0
  Li  Li5  1  0.512  0.588  0.329  1.0
  Li  Li6  1  0.014  0.726  0.533  1.0
  Li  Li7  1  0.713  0.727  0.033  1.0
  Mn  Mn8  1  0.635  0.968  0.737  1.0
  Mn  Mn9  1  0.336  0.968  0.245  1.0
  O  O10  1  0.661  0.335  0.859  1.0
  O  O11  1  0.675  0.336  0.359  1.0
  O  O12  1  0.300  0.593  0.582  1.0
  O  O13  1  0.295  0.594  0.083  1.0
  O  O14  1  0.944  0.875  0.829  1.0
  O  O15  1  0.930  0.875  0.330  1.0
[/CIF]
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The compound described by Li4MnO3 crystallizes in the triclinic P1 space group. There are eight inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted trigonal planar geometry to one O(1), one O(4), and one O(5) atom. In the second Li site, Li(2) is bonded in a distorted trigonal planar geometry to one O(2), one O(3), and one O(6) atom. In the third Li site, Li(3) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(3), and one O(5) atom. In the fourth Li site, Li(4) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(4), and one O(6) atom. In the fifth Li site, Li(5) is bonded to one O(1), one O(3), one O(4), and one O(5) atom to form a mixture of distorted corner and edge-sharing LiO4 trigonal pyramids. In the sixth Li site, Li(6) is bonded to one O(2), one O(3), one O(4), and one O(6) atom to form a mixture of distorted corner and edge-sharing LiO4 trigonal pyramids. In the seventh Li site, Li(7) is bonded to one O(2), one O(3), one O(5), and one O(6) atom to form a mixture of distorted corner and edge-sharing LiO4 tetrahedra. In the eighth Li site, Li(8) is bonded to one O(1), one O(4), one O(5), and one O(6) atom to form a mixture of distorted corner and edge-sharing LiO4 tetrahedra. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a distorted trigonal planar geometry to one O(1), one O(3), and one O(5) atom. In the second Mn site, Mn(2) is bonded in a distorted trigonal planar geometry to one O(2), one O(4), and one O(6) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(3), one Li(4), one Li(5), one Li(8), and one Mn(1) atom to form a mixture of distorted corner and edge-sharing OLi5Mn pentagonal pyramids. The corner-sharing octahedral tilt angles range from 42-47°. In the second O site, O(2) is bonded to one Li(2), one Li(3), one Li(4), one Li(6), one Li(7), and one Mn(2) atom to form a mixture of distorted corner and edge-sharing OLi5Mn pentagonal pyramids. The corner-sharing octahedral tilt angles range from 42-47°. In the third O site, O(3) is bonded to one Li(2), one Li(3), one Li(5), one Li(6), one Li(7), and one Mn(1) atom to form a mixture of corner and edge-sharing OLi5Mn octahedra. The corner-sharing octahedral tilt angles are 66°. In the fourth O site, O(4) is bonded to one Li(1), one Li(4), one Li(5), one Li(6), one Li(8), and one Mn(2) atom to form a mixture of corner and edge-sharing OLi5Mn octahedra. The corner-sharing octahedral tilt angles are 66°. In the fifth O site, O(5) is bonded in a 6-coordinate geometry to one Li(1), one Li(3), one Li(5), one Li(7), one Li(8), and one Mn(1) atom. In the sixth O site, O(6) is bonded in a 6-coordinate geometry to one Li(2), one Li(4), one Li(6), one Li(7), one Li(8), and one Mn(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li4MnO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.098
_cell_length_b   5.820
_cell_length_c   6.813
_cell_angle_alpha   108.760
_cell_angle_beta   90.158
_cell_angle_gamma   115.826
_symmetry_Int_Tables_number   1
_cell_volume   169.859
_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  0.266  0.239  0.922  1.0
  Li  Li1  1  0.974  0.240  0.422  1.0
  Li  Li2  1  0.567  0.450  0.641  1.0
  Li  Li3  1  0.884  0.449  0.140  1.0
  Li  Li4  1  0.077  0.589  0.831  1.0
  Li  Li5  1  0.512  0.588  0.329  1.0
  Li  Li6  1  0.014  0.726  0.533  1.0
  Li  Li7  1  0.713  0.727  0.033  1.0
  Mn  Mn8  1  0.635  0.968  0.737  1.0
  Mn  Mn9  1  0.336  0.968  0.245  1.0
  O  O10  1  0.661  0.335  0.859  1.0
  O  O11  1  0.675  0.336  0.359  1.0
  O  O12  1  0.300  0.593  0.582  1.0
  O  O13  1  0.295  0.594  0.083  1.0
  O  O14  1  0.944  0.875  0.829  1.0
  O  O15  1  0.930  0.875  0.330  1.0
[/CIF]
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