The material described by Li5MnO3F crystallizes in the triclinic P1 space group. There are ten inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one F(1), and one F(2) atom to form distorted LiO2F2 trigonal pyramids that share corners with two equivalent Li(3)O3F tetrahedra, corners with two equivalent Li(7)O3F tetrahedra, corners with two equivalent Li(5)O4 tetrahedra, corners with two equivalent Mn(2)O3F tetrahedra, corners with two equivalent Li(4)O2F2 trigonal pyramids,  an edgeedge with one Li(2)O3F tetrahedra,  an edgeedge with one Li(8)O3F tetrahedra, and  an edgeedge with one Mn(1)O3F tetrahedra. In the second Li site, Li(2) is bonded to one O(1), one O(3), one O(4), and one F(1) atom to form LiO3F tetrahedra that share corners with two equivalent Li(10)O4 tetrahedra, corners with two equivalent Mn(1)O3F tetrahedra, corners with two equivalent Mn(2)O3F tetrahedra, corners with two equivalent Li(4)O2F2 trigonal pyramids,  an edgeedge with one Li(5)O4 tetrahedra, edges with two equivalent Li(3)O3F tetrahedra, and  an edgeedge with one Li(1)O2F2 trigonal pyramid. In the third Li site, Li(3) is bonded to one O(1), one O(3), one O(4), and one F(1) atom to form LiO3F tetrahedra that share corners with two equivalent Li(5)O4 tetrahedra, corners with two equivalent Mn(1)O3F tetrahedra, corners with two equivalent Mn(2)O3F tetrahedra, corners with two equivalent Li(1)O2F2 trigonal pyramids,  an edgeedge with one Li(10)O4 tetrahedra, edges with two equivalent Li(2)O3F tetrahedra, and  an edgeedge with one Li(4)O2F2 trigonal pyramid. In the fourth Li site, Li(4) is bonded to one O(3), one O(5), one F(1), and one F(2) atom to form distorted LiO2F2 trigonal pyramids that share corners with two equivalent Li(2)O3F tetrahedra, corners with two equivalent Li(8)O3F tetrahedra, corners with two equivalent Li(10)O4 tetrahedra, corners with two equivalent Mn(1)O3F tetrahedra, corners with two equivalent Li(1)O2F2 trigonal pyramids,  an edgeedge with one Li(3)O3F tetrahedra,  an edgeedge with one Li(7)O3F tetrahedra, and  an edgeedge with one Mn(2)O3F tetrahedra. In the fifth Li site, Li(5) is bonded to one O(1), one O(2), one O(4), and one O(6) atom to form distorted LiO4 tetrahedra that share corners with two equivalent Li(3)O3F tetrahedra, corners with two equivalent Li(7)O3F tetrahedra, corners with two equivalent Li(10)O4 tetrahedra, corners with two equivalent Mn(2)O3F tetrahedra, corners with two equivalent Li(1)O2F2 trigonal pyramids,  an edgeedge with one Li(2)O3F tetrahedra,  an edgeedge with one Li(8)O3F tetrahedra, and  an edgeedge with one Mn(1)O3F tetrahedra. In the sixth Li site, Li(6) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(4), and one O(6) atom. In the seventh Li site, Li(7) is bonded to one O(2), one O(5), one O(6), and one F(2) atom to form LiO3F tetrahedra that share corners with two equivalent Li(5)O4 tetrahedra, corners with two equivalent Mn(1)O3F tetrahedra, corners with two equivalent Mn(2)O3F tetrahedra, corners with two equivalent Li(1)O2F2 trigonal pyramids,  an edgeedge with one Li(10)O4 tetrahedra, edges with two equivalent Li(8)O3F tetrahedra, and  an edgeedge with one Li(4)O2F2 trigonal pyramid. In the eighth Li site, Li(8) is bonded to one O(2), one O(5), one O(6), and one F(2) atom to form LiO3F tetrahedra that share corners with two equivalent Li(10)O4 tetrahedra, corners with two equivalent Mn(1)O3F tetrahedra, corners with two equivalent Mn(2)O3F tetrahedra, corners with two equivalent Li(4)O2F2 trigonal pyramids,  an edgeedge with one Li(5)O4 tetrahedra, edges with two equivalent Li(7)O3F tetrahedra, and  an edgeedge with one Li(1)O2F2 trigonal pyramid. In the ninth Li site, Li(9) is bonded in a 4-coordinate geometry to one O(3), one O(4), one O(5), and one O(6) atom. In the tenth Li site, Li(10) is bonded to one O(3), one O(4), one O(5), and one O(6) atom to form distorted LiO4 tetrahedra that share corners with two equivalent Li(2)O3F tetrahedra, corners with two equivalent Li(8)O3F tetrahedra, corners with two equivalent Li(5)O4 tetrahedra, corners with two equivalent Mn(1)O3F tetrahedra, corners with two equivalent Li(4)O2F2 trigonal pyramids,  an edgeedge with one Li(3)O3F tetrahedra,  an edgeedge with one Li(7)O3F tetrahedra, and  an edgeedge with one Mn(2)O3F tetrahedra. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(3), one O(6), and one F(2) atom to form MnO3F tetrahedra that share corners with two equivalent Li(2)O3F tetrahedra, corners with two equivalent Li(3)O3F tetrahedra, corners with two equivalent Li(7)O3F tetrahedra, corners with two equivalent Li(8)O3F tetrahedra, corners with two equivalent Li(10)O4 tetrahedra, corners with two equivalent Li(4)O2F2 trigonal pyramids,  an edgeedge with one Li(5)O4 tetrahedra, and  an edgeedge with one Li(1)O2F2 trigonal pyramid. In the second Mn site, Mn(2) is bonded to one O(2), one O(4), one O(5), and one F(1) atom to form MnO3F tetrahedra that share corners with two equivalent Li(2)O3F tetrahedra, corners with two equivalent Li(3)O3F tetrahedra, corners with two equivalent Li(7)O3F tetrahedra, corners with two equivalent Li(8)O3F tetrahedra, corners with two equivalent Li(5)O4 tetrahedra, corners with two equivalent Li(1)O2F2 trigonal pyramids,  an edgeedge with one Li(10)O4 tetrahedra, and  an edgeedge with one Li(4)O2F2 trigonal pyramid. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Li(3), one Li(5), one Li(6), and one Mn(1) atom to form a mixture of distorted edge and corner-sharing OLi5Mn pentagonal pyramids. The corner-sharing octahedral tilt angles range from 53-55°. In the second O site, O(2) is bonded to one Li(1), one Li(5), one Li(6), one Li(7), one Li(8), and one Mn(2) atom to form a mixture of distorted edge and corner-sharing OLi5Mn octahedra. In the third O site, O(3) is bonded to one Li(10), one Li(2), one Li(3), one Li(4), one Li(9), and one Mn(1) atom to form a mixture of distorted edge and corner-sharing OLi5Mn octahedra. In the fourth O site, O(4) is bonded in a 7-coordinate geometry to one Li(10), one Li(2), one Li(3), one Li(5), one Li(6), one Li(9), and one Mn(2) atom. In the fifth O site, O(5) is bonded to one Li(10), one Li(4), one Li(7), one Li(8), one Li(9), and one Mn(2) atom to form a mixture of distorted edge and corner-sharing OLi5Mn pentagonal pyramids. The corner-sharing octahedral tilt angles range from 51-55°. In the sixth O site, O(6) is bonded in a 7-coordinate geometry to one Li(10), one Li(5), one Li(6), one Li(7), one Li(8), one Li(9), and one Mn(1) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a 5-coordinate geometry to one Li(1), one Li(2), one Li(3), one Li(4), and one Mn(2) atom. In the second F site, F(2) is bonded in a 5-coordinate geometry to one Li(1), one Li(4), one Li(7), one Li(8), and one Mn(1) atom. is represented by the CIF card [CIF]
data_Li5MnO3F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.751
_cell_length_b   6.703
_cell_length_c   6.713
_cell_angle_alpha   89.838
_cell_angle_beta   89.715
_cell_angle_gamma   89.688
_symmetry_Int_Tables_number   1
_cell_volume   213.775
_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  0.957  0.304  0.247  1.0
  Li  Li1  1  0.033  0.541  0.979  1.0
  Li  Li2  1  0.542  0.508  0.977  1.0
  Li  Li3  1  0.559  0.816  0.202  1.0
  Li  Li4  1  0.018  0.303  0.701  1.0
  Li  Li5  1  0.515  0.230  0.773  1.0
  Li  Li6  1  0.465  0.047  0.472  1.0
  Li  Li7  1  0.957  0.008  0.478  1.0
  Li  Li8  1  0.980  0.722  0.677  1.0
  Li  Li9  1  0.480  0.803  0.749  1.0
  Mn  Mn10  1  0.981  0.012  0.963  1.0
  Mn  Mn11  1  0.519  0.514  0.483  1.0
  O  O12  1  0.812  0.292  0.971  1.0
  O  O13  1  0.743  0.257  0.493  1.0
  O  O14  1  0.758  0.756  0.957  1.0
  O  O15  1  0.280  0.523  0.743  1.0
  O  O16  1  0.687  0.794  0.478  1.0
  O  O17  1  0.222  0.026  0.707  1.0
  F  F18  1  0.276  0.517  0.205  1.0
  F  F19  1  0.218  0.027  0.247  1.0
[/CIF]
.
The material described by Li5MnO3F crystallizes in the triclinic P1 space group. There are ten inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one F(1), and one F(2) atom to form distorted LiO2F2 trigonal pyramids that share corners with two equivalent Li(3)O3F tetrahedra, corners with two equivalent Li(7)O3F tetrahedra, corners with two equivalent Li(5)O4 tetrahedra, corners with two equivalent Mn(2)O3F tetrahedra, corners with two equivalent Li(4)O2F2 trigonal pyramids,  an edgeedge with one Li(2)O3F tetrahedra,  an edgeedge with one Li(8)O3F tetrahedra, and  an edgeedge with one Mn(1)O3F tetrahedra. In the second Li site, Li(2) is bonded to one O(1), one O(3), one O(4), and one F(1) atom to form LiO3F tetrahedra that share corners with two equivalent Li(10)O4 tetrahedra, corners with two equivalent Mn(1)O3F tetrahedra, corners with two equivalent Mn(2)O3F tetrahedra, corners with two equivalent Li(4)O2F2 trigonal pyramids,  an edgeedge with one Li(5)O4 tetrahedra, edges with two equivalent Li(3)O3F tetrahedra, and  an edgeedge with one Li(1)O2F2 trigonal pyramid. In the third Li site, Li(3) is bonded to one O(1), one O(3), one O(4), and one F(1) atom to form LiO3F tetrahedra that share corners with two equivalent Li(5)O4 tetrahedra, corners with two equivalent Mn(1)O3F tetrahedra, corners with two equivalent Mn(2)O3F tetrahedra, corners with two equivalent Li(1)O2F2 trigonal pyramids,  an edgeedge with one Li(10)O4 tetrahedra, edges with two equivalent Li(2)O3F tetrahedra, and  an edgeedge with one Li(4)O2F2 trigonal pyramid. In the fourth Li site, Li(4) is bonded to one O(3), one O(5), one F(1), and one F(2) atom to form distorted LiO2F2 trigonal pyramids that share corners with two equivalent Li(2)O3F tetrahedra, corners with two equivalent Li(8)O3F tetrahedra, corners with two equivalent Li(10)O4 tetrahedra, corners with two equivalent Mn(1)O3F tetrahedra, corners with two equivalent Li(1)O2F2 trigonal pyramids,  an edgeedge with one Li(3)O3F tetrahedra,  an edgeedge with one Li(7)O3F tetrahedra, and  an edgeedge with one Mn(2)O3F tetrahedra. In the fifth Li site, Li(5) is bonded to one O(1), one O(2), one O(4), and one O(6) atom to form distorted LiO4 tetrahedra that share corners with two equivalent Li(3)O3F tetrahedra, corners with two equivalent Li(7)O3F tetrahedra, corners with two equivalent Li(10)O4 tetrahedra, corners with two equivalent Mn(2)O3F tetrahedra, corners with two equivalent Li(1)O2F2 trigonal pyramids,  an edgeedge with one Li(2)O3F tetrahedra,  an edgeedge with one Li(8)O3F tetrahedra, and  an edgeedge with one Mn(1)O3F tetrahedra. In the sixth Li site, Li(6) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(4), and one O(6) atom. In the seventh Li site, Li(7) is bonded to one O(2), one O(5), one O(6), and one F(2) atom to form LiO3F tetrahedra that share corners with two equivalent Li(5)O4 tetrahedra, corners with two equivalent Mn(1)O3F tetrahedra, corners with two equivalent Mn(2)O3F tetrahedra, corners with two equivalent Li(1)O2F2 trigonal pyramids,  an edgeedge with one Li(10)O4 tetrahedra, edges with two equivalent Li(8)O3F tetrahedra, and  an edgeedge with one Li(4)O2F2 trigonal pyramid. In the eighth Li site, Li(8) is bonded to one O(2), one O(5), one O(6), and one F(2) atom to form LiO3F tetrahedra that share corners with two equivalent Li(10)O4 tetrahedra, corners with two equivalent Mn(1)O3F tetrahedra, corners with two equivalent Mn(2)O3F tetrahedra, corners with two equivalent Li(4)O2F2 trigonal pyramids,  an edgeedge with one Li(5)O4 tetrahedra, edges with two equivalent Li(7)O3F tetrahedra, and  an edgeedge with one Li(1)O2F2 trigonal pyramid. In the ninth Li site, Li(9) is bonded in a 4-coordinate geometry to one O(3), one O(4), one O(5), and one O(6) atom. In the tenth Li site, Li(10) is bonded to one O(3), one O(4), one O(5), and one O(6) atom to form distorted LiO4 tetrahedra that share corners with two equivalent Li(2)O3F tetrahedra, corners with two equivalent Li(8)O3F tetrahedra, corners with two equivalent Li(5)O4 tetrahedra, corners with two equivalent Mn(1)O3F tetrahedra, corners with two equivalent Li(4)O2F2 trigonal pyramids,  an edgeedge with one Li(3)O3F tetrahedra,  an edgeedge with one Li(7)O3F tetrahedra, and  an edgeedge with one Mn(2)O3F tetrahedra. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(3), one O(6), and one F(2) atom to form MnO3F tetrahedra that share corners with two equivalent Li(2)O3F tetrahedra, corners with two equivalent Li(3)O3F tetrahedra, corners with two equivalent Li(7)O3F tetrahedra, corners with two equivalent Li(8)O3F tetrahedra, corners with two equivalent Li(10)O4 tetrahedra, corners with two equivalent Li(4)O2F2 trigonal pyramids,  an edgeedge with one Li(5)O4 tetrahedra, and  an edgeedge with one Li(1)O2F2 trigonal pyramid. In the second Mn site, Mn(2) is bonded to one O(2), one O(4), one O(5), and one F(1) atom to form MnO3F tetrahedra that share corners with two equivalent Li(2)O3F tetrahedra, corners with two equivalent Li(3)O3F tetrahedra, corners with two equivalent Li(7)O3F tetrahedra, corners with two equivalent Li(8)O3F tetrahedra, corners with two equivalent Li(5)O4 tetrahedra, corners with two equivalent Li(1)O2F2 trigonal pyramids,  an edgeedge with one Li(10)O4 tetrahedra, and  an edgeedge with one Li(4)O2F2 trigonal pyramid. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Li(3), one Li(5), one Li(6), and one Mn(1) atom to form a mixture of distorted edge and corner-sharing OLi5Mn pentagonal pyramids. The corner-sharing octahedral tilt angles range from 53-55°. In the second O site, O(2) is bonded to one Li(1), one Li(5), one Li(6), one Li(7), one Li(8), and one Mn(2) atom to form a mixture of distorted edge and corner-sharing OLi5Mn octahedra. In the third O site, O(3) is bonded to one Li(10), one Li(2), one Li(3), one Li(4), one Li(9), and one Mn(1) atom to form a mixture of distorted edge and corner-sharing OLi5Mn octahedra. In the fourth O site, O(4) is bonded in a 7-coordinate geometry to one Li(10), one Li(2), one Li(3), one Li(5), one Li(6), one Li(9), and one Mn(2) atom. In the fifth O site, O(5) is bonded to one Li(10), one Li(4), one Li(7), one Li(8), one Li(9), and one Mn(2) atom to form a mixture of distorted edge and corner-sharing OLi5Mn pentagonal pyramids. The corner-sharing octahedral tilt angles range from 51-55°. In the sixth O site, O(6) is bonded in a 7-coordinate geometry to one Li(10), one Li(5), one Li(6), one Li(7), one Li(8), one Li(9), and one Mn(1) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a 5-coordinate geometry to one Li(1), one Li(2), one Li(3), one Li(4), and one Mn(2) atom. In the second F site, F(2) is bonded in a 5-coordinate geometry to one Li(1), one Li(4), one Li(7), one Li(8), and one Mn(1) atom. is represented by the CIF card [CIF]
data_Li5MnO3F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.751
_cell_length_b   6.703
_cell_length_c   6.713
_cell_angle_alpha   89.838
_cell_angle_beta   89.715
_cell_angle_gamma   89.688
_symmetry_Int_Tables_number   1
_cell_volume   213.775
_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  0.957  0.304  0.247  1.0
  Li  Li1  1  0.033  0.541  0.979  1.0
  Li  Li2  1  0.542  0.508  0.977  1.0
  Li  Li3  1  0.559  0.816  0.202  1.0
  Li  Li4  1  0.018  0.303  0.701  1.0
  Li  Li5  1  0.515  0.230  0.773  1.0
  Li  Li6  1  0.465  0.047  0.472  1.0
  Li  Li7  1  0.957  0.008  0.478  1.0
  Li  Li8  1  0.980  0.722  0.677  1.0
  Li  Li9  1  0.480  0.803  0.749  1.0
  Mn  Mn10  1  0.981  0.012  0.963  1.0
  Mn  Mn11  1  0.519  0.514  0.483  1.0
  O  O12  1  0.812  0.292  0.971  1.0
  O  O13  1  0.743  0.257  0.493  1.0
  O  O14  1  0.758  0.756  0.957  1.0
  O  O15  1  0.280  0.523  0.743  1.0
  O  O16  1  0.687  0.794  0.478  1.0
  O  O17  1  0.222  0.026  0.707  1.0
  F  F18  1  0.276  0.517  0.205  1.0
  F  F19  1  0.218  0.027  0.247  1.0
[/CIF]
.