The material structure described by Li4MnO3F crystallizes in the orthorhombic Cmc2_1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), two equivalent O(2), and one F(1) atom to form distorted LiO3F tetrahedra that share corners with two equivalent Li(1)O3F tetrahedra, corners with four equivalent Li(2)O3F tetrahedra, corners with four equivalent Mn(1)O3F tetrahedra,  an edgeedge with one Li(1)O3F tetrahedra, and edges with two equivalent Li(2)O3F tetrahedra. In the second Li site, Li(2) is bonded to one O(1), two equivalent O(2), and one F(1) atom to form distorted LiO3F tetrahedra that share corners with two equivalent Li(2)O3F tetrahedra, corners with four equivalent Li(1)O3F tetrahedra, corners with four equivalent Mn(1)O3F tetrahedra,  an edgeedge with one Li(2)O3F tetrahedra, and edges with two equivalent Li(1)O3F tetrahedra. Mn(1) is bonded to one O(1), two equivalent O(2), and one F(1) atom to form MnO3F tetrahedra that share corners with eight equivalent Li(1)O3F tetrahedra and corners with eight equivalent Li(2)O3F tetrahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to two equivalent Li(1), two equivalent Li(2), and one Mn(1) atom. In the second O site, O(2) is bonded to two equivalent Li(1), two equivalent Li(2), and one Mn(1) atom to form corner-sharing OLi4Mn trigonal bipyramids. F(1) is bonded in a 5-coordinate geometry to two equivalent Li(1), two equivalent Li(2), and one Mn(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li4MnO3F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.429
_cell_length_b   5.429
_cell_length_c   6.460
_cell_angle_alpha   90.001
_cell_angle_beta   90.000
_cell_angle_gamma   81.169
_symmetry_Int_Tables_number   1
_cell_volume   188.114
_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
  F  F0  1  0.210  0.790  0.981  1.0
  F  F1  1  0.790  0.210  0.481  1.0
  Li  Li2  1  0.847  0.831  0.497  1.0
  Li  Li3  1  0.831  0.847  0.997  1.0
  Li  Li4  1  0.153  0.169  0.997  1.0
  Li  Li5  1  0.169  0.153  0.497  1.0
  Li  Li6  1  0.881  0.426  0.240  1.0
  Li  Li7  1  0.426  0.881  0.740  1.0
  Li  Li8  1  0.574  0.119  0.240  1.0
  Li  Li9  1  0.119  0.574  0.740  1.0
  Mn  Mn10  1  0.368  0.632  0.279  1.0
  Mn  Mn11  1  0.632  0.368  0.779  1.0
  O  O12  1  0.784  0.216  0.013  1.0
  O  O13  1  0.216  0.784  0.513  1.0
  O  O14  1  0.759  0.670  0.752  1.0
  O  O15  1  0.670  0.759  0.252  1.0
  O  O16  1  0.241  0.330  0.252  1.0
  O  O17  1  0.330  0.241  0.752  1.0
[/CIF]
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The material structure described by Li4MnO3F crystallizes in the orthorhombic Cmc2_1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), two equivalent O(2), and one F(1) atom to form distorted LiO3F tetrahedra that share corners with two equivalent Li(1)O3F tetrahedra, corners with four equivalent Li(2)O3F tetrahedra, corners with four equivalent Mn(1)O3F tetrahedra,  an edgeedge with one Li(1)O3F tetrahedra, and edges with two equivalent Li(2)O3F tetrahedra. In the second Li site, Li(2) is bonded to one O(1), two equivalent O(2), and one F(1) atom to form distorted LiO3F tetrahedra that share corners with two equivalent Li(2)O3F tetrahedra, corners with four equivalent Li(1)O3F tetrahedra, corners with four equivalent Mn(1)O3F tetrahedra,  an edgeedge with one Li(2)O3F tetrahedra, and edges with two equivalent Li(1)O3F tetrahedra. Mn(1) is bonded to one O(1), two equivalent O(2), and one F(1) atom to form MnO3F tetrahedra that share corners with eight equivalent Li(1)O3F tetrahedra and corners with eight equivalent Li(2)O3F tetrahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to two equivalent Li(1), two equivalent Li(2), and one Mn(1) atom. In the second O site, O(2) is bonded to two equivalent Li(1), two equivalent Li(2), and one Mn(1) atom to form corner-sharing OLi4Mn trigonal bipyramids. F(1) is bonded in a 5-coordinate geometry to two equivalent Li(1), two equivalent Li(2), and one Mn(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li4MnO3F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.429
_cell_length_b   5.429
_cell_length_c   6.460
_cell_angle_alpha   90.001
_cell_angle_beta   90.000
_cell_angle_gamma   81.169
_symmetry_Int_Tables_number   1
_cell_volume   188.114
_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
  F  F0  1  0.210  0.790  0.981  1.0
  F  F1  1  0.790  0.210  0.481  1.0
  Li  Li2  1  0.847  0.831  0.497  1.0
  Li  Li3  1  0.831  0.847  0.997  1.0
  Li  Li4  1  0.153  0.169  0.997  1.0
  Li  Li5  1  0.169  0.153  0.497  1.0
  Li  Li6  1  0.881  0.426  0.240  1.0
  Li  Li7  1  0.426  0.881  0.740  1.0
  Li  Li8  1  0.574  0.119  0.240  1.0
  Li  Li9  1  0.119  0.574  0.740  1.0
  Mn  Mn10  1  0.368  0.632  0.279  1.0
  Mn  Mn11  1  0.632  0.368  0.779  1.0
  O  O12  1  0.784  0.216  0.013  1.0
  O  O13  1  0.216  0.784  0.513  1.0
  O  O14  1  0.759  0.670  0.752  1.0
  O  O15  1  0.670  0.759  0.252  1.0
  O  O16  1  0.241  0.330  0.252  1.0
  O  O17  1  0.330  0.241  0.752  1.0
[/CIF]
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