The compound described by Li8MnO5F crystallizes in the triclinic P1 space group. There are eight inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(3), and one F(1) atom to form LiO3F tetrahedra that share corners with two equivalent Li(4)O4F square pyramids, corners with three equivalent Mn(1)O5 square pyramids, corners with three equivalent Li(6)O3F tetrahedra, corners with three equivalent Li(7)O3F tetrahedra,  an edgeedge with one Li(4)O4F square pyramid,  an edgeedge with one Li(8)O3F tetrahedra,  an edgeedge with one Li(2)O4 tetrahedra, and  an edgeedge with one Li(3)O4 tetrahedra. In the second Li site, Li(2) is bonded to one O(1), one O(2), one O(4), and one O(5) atom to form distorted LiO4 tetrahedra that share corners with two equivalent Mn(1)O5 square pyramids, corners with three equivalent Li(4)O4F square pyramids, corners with three equivalent Li(8)O3F tetrahedra, corners with three equivalent Li(3)O4 tetrahedra,  an edgeedge with one Mn(1)O5 square pyramid,  an edgeedge with one Li(1)O3F tetrahedra,  an edgeedge with one Li(6)O3F tetrahedra, and  an edgeedge with one Li(7)O3F tetrahedra. In the third Li site, Li(3) is bonded to one O(1), one O(3), one O(4), and one O(5) atom to form distorted LiO4 tetrahedra that share corners with two equivalent Mn(1)O5 square pyramids, corners with three equivalent Li(4)O4F square pyramids, corners with three equivalent Li(8)O3F tetrahedra, corners with three equivalent Li(2)O4 tetrahedra,  an edgeedge with one Mn(1)O5 square pyramid,  an edgeedge with one Li(1)O3F tetrahedra,  an edgeedge with one Li(6)O3F tetrahedra, and  an edgeedge with one Li(7)O3F tetrahedra. In the fourth Li site, Li(4) is bonded to one O(1), one O(2), one O(3), one O(4), and one F(1) atom to form distorted LiO4F square pyramids that share  a cornercorner with one Li(7)O3F tetrahedra,  a cornercorner with one Li(8)O3F tetrahedra, corners with two equivalent Li(1)O3F tetrahedra, corners with two equivalent Li(6)O3F tetrahedra, corners with three equivalent Li(2)O4 tetrahedra, corners with three equivalent Li(3)O4 tetrahedra, edges with two equivalent Mn(1)O5 square pyramids,  an edgeedge with one Li(1)O3F tetrahedra,  an edgeedge with one Li(6)O3F tetrahedra,  an edgeedge with one Li(7)O3F tetrahedra, and  an edgeedge with one Li(8)O3F tetrahedra. In the fifth Li site, Li(5) is bonded in a 5-coordinate geometry to one O(1), one O(3), one O(4), one O(5), and one F(1) atom. In the sixth Li site, Li(6) is bonded to one O(2), one O(3), one O(4), and one F(1) atom to form distorted LiO3F tetrahedra that share corners with two equivalent Li(4)O4F square pyramids, corners with three equivalent Mn(1)O5 square pyramids, corners with three equivalent Li(1)O3F tetrahedra, corners with three equivalent Li(7)O3F tetrahedra,  an edgeedge with one Li(4)O4F square pyramid,  an edgeedge with one Li(8)O3F tetrahedra,  an edgeedge with one Li(2)O4 tetrahedra, and  an edgeedge with one Li(3)O4 tetrahedra. In the seventh Li site, Li(7) is bonded to one O(2), one O(3), one O(5), and one F(1) atom to form LiO3F tetrahedra that share  a cornercorner with one Li(4)O4F square pyramid,  a cornercorner with one Mn(1)O5 square pyramid, corners with three equivalent Li(1)O3F tetrahedra, corners with three equivalent Li(6)O3F tetrahedra,  an edgeedge with one Li(4)O4F square pyramid,  an edgeedge with one Mn(1)O5 square pyramid,  an edgeedge with one Li(8)O3F tetrahedra,  an edgeedge with one Li(2)O4 tetrahedra, and  an edgeedge with one Li(3)O4 tetrahedra. In the eighth Li site, Li(8) is bonded to one O(1), one O(4), one O(5), and one F(1) atom to form LiO3F tetrahedra that share  a cornercorner with one Li(4)O4F square pyramid,  a cornercorner with one Mn(1)O5 square pyramid, corners with three equivalent Li(2)O4 tetrahedra, corners with three equivalent Li(3)O4 tetrahedra,  an edgeedge with one Li(4)O4F square pyramid,  an edgeedge with one Mn(1)O5 square pyramid,  an edgeedge with one Li(1)O3F tetrahedra,  an edgeedge with one Li(6)O3F tetrahedra, and  an edgeedge with one Li(7)O3F tetrahedra. Mn(1) is bonded to one O(1), one O(2), one O(3), one O(4), and one O(5) atom to form distorted MnO5 square pyramids that share  a cornercorner with one Li(7)O3F tetrahedra,  a cornercorner with one Li(8)O3F tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with three equivalent Li(1)O3F tetrahedra, corners with three equivalent Li(6)O3F tetrahedra, edges with two equivalent Li(4)O4F square pyramids,  an edgeedge with one Li(7)O3F tetrahedra,  an edgeedge with one Li(8)O3F tetrahedra,  an edgeedge with one Li(2)O4 tetrahedra, and  an edgeedge with one Li(3)O4 tetrahedra. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 7-coordinate geometry to one Li(1), one Li(2), one Li(3), one Li(4), one Li(5), one Li(8), and one Mn(1) atom. In the second O site, O(2) is bonded in a 6-coordinate geometry to one Li(1), one Li(2), one Li(4), one Li(6), one Li(7), and one Mn(1) atom. In the third O site, O(3) is bonded in a 7-coordinate geometry to one Li(1), one Li(3), one Li(4), one Li(5), one Li(6), one Li(7), and one Mn(1) atom. In the fourth O site, O(4) is bonded in a 7-coordinate geometry to one Li(2), one Li(3), one Li(4), one Li(5), one Li(6), one Li(8), and one Mn(1) atom. In the fifth O site, O(5) is bonded in a distorted pentagonal pyramidal geometry to one Li(2), one Li(3), one Li(5), one Li(7), one Li(8), and one Mn(1) atom. F(1) is bonded in a 6-coordinate geometry to one Li(1), one Li(4), one Li(5), one Li(6), one Li(7), and one Li(8) atom. is represented by the CIF card [CIF]
data_Li8MnO5F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.354
_cell_length_b   5.368
_cell_length_c   5.858
_cell_angle_alpha   90.797
_cell_angle_beta   115.403
_cell_angle_gamma   113.946
_symmetry_Int_Tables_number   1
_cell_volume   135.335
_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
  F  F0  1  0.545  0.440  0.275  1.0
  Li  Li1  1  0.246  0.476  0.362  1.0
  Li  Li2  1  0.125  0.229  0.652  1.0
  Li  Li3  1  0.408  0.890  0.647  1.0
  Li  Li4  1  0.714  0.362  0.011  1.0
  Li  Li5  1  0.301  0.663  0.966  1.0
  Li  Li6  1  0.582  0.094  0.348  1.0
  Li  Li7  1  0.900  0.794  0.369  1.0
  Li  Li8  1  0.753  0.518  0.652  1.0
  Mn  Mn9  1  0.958  0.968  0.979  1.0
  O  O10  1  0.493  0.581  0.760  1.0
  O  O11  1  0.878  0.112  0.240  1.0
  O  O12  1  0.168  0.779  0.232  1.0
  O  O13  1  0.819  0.209  0.756  1.0
  O  O14  1  0.111  0.884  0.752  1.0
[/CIF]
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The compound described by Li8MnO5F crystallizes in the triclinic P1 space group. There are eight inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(3), and one F(1) atom to form LiO3F tetrahedra that share corners with two equivalent Li(4)O4F square pyramids, corners with three equivalent Mn(1)O5 square pyramids, corners with three equivalent Li(6)O3F tetrahedra, corners with three equivalent Li(7)O3F tetrahedra,  an edgeedge with one Li(4)O4F square pyramid,  an edgeedge with one Li(8)O3F tetrahedra,  an edgeedge with one Li(2)O4 tetrahedra, and  an edgeedge with one Li(3)O4 tetrahedra. In the second Li site, Li(2) is bonded to one O(1), one O(2), one O(4), and one O(5) atom to form distorted LiO4 tetrahedra that share corners with two equivalent Mn(1)O5 square pyramids, corners with three equivalent Li(4)O4F square pyramids, corners with three equivalent Li(8)O3F tetrahedra, corners with three equivalent Li(3)O4 tetrahedra,  an edgeedge with one Mn(1)O5 square pyramid,  an edgeedge with one Li(1)O3F tetrahedra,  an edgeedge with one Li(6)O3F tetrahedra, and  an edgeedge with one Li(7)O3F tetrahedra. In the third Li site, Li(3) is bonded to one O(1), one O(3), one O(4), and one O(5) atom to form distorted LiO4 tetrahedra that share corners with two equivalent Mn(1)O5 square pyramids, corners with three equivalent Li(4)O4F square pyramids, corners with three equivalent Li(8)O3F tetrahedra, corners with three equivalent Li(2)O4 tetrahedra,  an edgeedge with one Mn(1)O5 square pyramid,  an edgeedge with one Li(1)O3F tetrahedra,  an edgeedge with one Li(6)O3F tetrahedra, and  an edgeedge with one Li(7)O3F tetrahedra. In the fourth Li site, Li(4) is bonded to one O(1), one O(2), one O(3), one O(4), and one F(1) atom to form distorted LiO4F square pyramids that share  a cornercorner with one Li(7)O3F tetrahedra,  a cornercorner with one Li(8)O3F tetrahedra, corners with two equivalent Li(1)O3F tetrahedra, corners with two equivalent Li(6)O3F tetrahedra, corners with three equivalent Li(2)O4 tetrahedra, corners with three equivalent Li(3)O4 tetrahedra, edges with two equivalent Mn(1)O5 square pyramids,  an edgeedge with one Li(1)O3F tetrahedra,  an edgeedge with one Li(6)O3F tetrahedra,  an edgeedge with one Li(7)O3F tetrahedra, and  an edgeedge with one Li(8)O3F tetrahedra. In the fifth Li site, Li(5) is bonded in a 5-coordinate geometry to one O(1), one O(3), one O(4), one O(5), and one F(1) atom. In the sixth Li site, Li(6) is bonded to one O(2), one O(3), one O(4), and one F(1) atom to form distorted LiO3F tetrahedra that share corners with two equivalent Li(4)O4F square pyramids, corners with three equivalent Mn(1)O5 square pyramids, corners with three equivalent Li(1)O3F tetrahedra, corners with three equivalent Li(7)O3F tetrahedra,  an edgeedge with one Li(4)O4F square pyramid,  an edgeedge with one Li(8)O3F tetrahedra,  an edgeedge with one Li(2)O4 tetrahedra, and  an edgeedge with one Li(3)O4 tetrahedra. In the seventh Li site, Li(7) is bonded to one O(2), one O(3), one O(5), and one F(1) atom to form LiO3F tetrahedra that share  a cornercorner with one Li(4)O4F square pyramid,  a cornercorner with one Mn(1)O5 square pyramid, corners with three equivalent Li(1)O3F tetrahedra, corners with three equivalent Li(6)O3F tetrahedra,  an edgeedge with one Li(4)O4F square pyramid,  an edgeedge with one Mn(1)O5 square pyramid,  an edgeedge with one Li(8)O3F tetrahedra,  an edgeedge with one Li(2)O4 tetrahedra, and  an edgeedge with one Li(3)O4 tetrahedra. In the eighth Li site, Li(8) is bonded to one O(1), one O(4), one O(5), and one F(1) atom to form LiO3F tetrahedra that share  a cornercorner with one Li(4)O4F square pyramid,  a cornercorner with one Mn(1)O5 square pyramid, corners with three equivalent Li(2)O4 tetrahedra, corners with three equivalent Li(3)O4 tetrahedra,  an edgeedge with one Li(4)O4F square pyramid,  an edgeedge with one Mn(1)O5 square pyramid,  an edgeedge with one Li(1)O3F tetrahedra,  an edgeedge with one Li(6)O3F tetrahedra, and  an edgeedge with one Li(7)O3F tetrahedra. Mn(1) is bonded to one O(1), one O(2), one O(3), one O(4), and one O(5) atom to form distorted MnO5 square pyramids that share  a cornercorner with one Li(7)O3F tetrahedra,  a cornercorner with one Li(8)O3F tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with three equivalent Li(1)O3F tetrahedra, corners with three equivalent Li(6)O3F tetrahedra, edges with two equivalent Li(4)O4F square pyramids,  an edgeedge with one Li(7)O3F tetrahedra,  an edgeedge with one Li(8)O3F tetrahedra,  an edgeedge with one Li(2)O4 tetrahedra, and  an edgeedge with one Li(3)O4 tetrahedra. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 7-coordinate geometry to one Li(1), one Li(2), one Li(3), one Li(4), one Li(5), one Li(8), and one Mn(1) atom. In the second O site, O(2) is bonded in a 6-coordinate geometry to one Li(1), one Li(2), one Li(4), one Li(6), one Li(7), and one Mn(1) atom. In the third O site, O(3) is bonded in a 7-coordinate geometry to one Li(1), one Li(3), one Li(4), one Li(5), one Li(6), one Li(7), and one Mn(1) atom. In the fourth O site, O(4) is bonded in a 7-coordinate geometry to one Li(2), one Li(3), one Li(4), one Li(5), one Li(6), one Li(8), and one Mn(1) atom. In the fifth O site, O(5) is bonded in a distorted pentagonal pyramidal geometry to one Li(2), one Li(3), one Li(5), one Li(7), one Li(8), and one Mn(1) atom. F(1) is bonded in a 6-coordinate geometry to one Li(1), one Li(4), one Li(5), one Li(6), one Li(7), and one Li(8) atom. is represented by the CIF card [CIF]
data_Li8MnO5F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.354
_cell_length_b   5.368
_cell_length_c   5.858
_cell_angle_alpha   90.797
_cell_angle_beta   115.403
_cell_angle_gamma   113.946
_symmetry_Int_Tables_number   1
_cell_volume   135.335
_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
  F  F0  1  0.545  0.440  0.275  1.0
  Li  Li1  1  0.246  0.476  0.362  1.0
  Li  Li2  1  0.125  0.229  0.652  1.0
  Li  Li3  1  0.408  0.890  0.647  1.0
  Li  Li4  1  0.714  0.362  0.011  1.0
  Li  Li5  1  0.301  0.663  0.966  1.0
  Li  Li6  1  0.582  0.094  0.348  1.0
  Li  Li7  1  0.900  0.794  0.369  1.0
  Li  Li8  1  0.753  0.518  0.652  1.0
  Mn  Mn9  1  0.958  0.968  0.979  1.0
  O  O10  1  0.493  0.581  0.760  1.0
  O  O11  1  0.878  0.112  0.240  1.0
  O  O12  1  0.168  0.779  0.232  1.0
  O  O13  1  0.819  0.209  0.756  1.0
  O  O14  1  0.111  0.884  0.752  1.0
[/CIF]
.