The structure described by Li4FeOF5 crystallizes in the monoclinic Cm space group. There are eight inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(1), one F(2), one F(4), and two equivalent F(9) atoms to form LiF5 trigonal bipyramids that share  a cornercorner with one Li(2)OF4 tetrahedra, corners with three equivalent Li(1)F5 trigonal bipyramids, corners with three equivalent Li(5)F5 trigonal bipyramids,  an edgeedge with one Li(3)F4 trigonal pyramid, edges with two equivalent Li(7)F4 trigonal pyramids, and edges with two equivalent Li(8)F4 trigonal pyramids. In the second Li site, Li(2) is bonded to one O(1), one F(2), one F(5), and two equivalent F(10) atoms to form distorted LiOF4 tetrahedra that share corners with three equivalent Li(2)OF4 tetrahedra,  a cornercorner with one Li(1)F5 trigonal bipyramid, corners with two equivalent Li(8)F4 trigonal pyramids,  an edgeedge with one Fe(1)O3F2 trigonal bipyramid, and edges with two equivalent Fe(2)O3F2 trigonal bipyramids. In the third Li site, Li(3) is bonded to one F(4), one F(6), and two equivalent F(1) atoms to form LiF4 trigonal pyramids that share  a cornercorner with one Li(4)F4 tetrahedra, corners with six equivalent Li(7)F4 trigonal pyramids,  an edgeedge with one Li(5)F5 trigonal bipyramid, and edges with two equivalent Li(1)F5 trigonal bipyramids. In the fourth Li site, Li(4) is bonded to one F(3), one F(6), and two equivalent F(8) atoms to form LiF4 tetrahedra that share  a cornercorner with one Li(5)F5 trigonal bipyramid,  a cornercorner with one Fe(1)O3F2 trigonal bipyramid, corners with two equivalent Fe(2)O3F2 trigonal bipyramids,  a cornercorner with one Li(3)F4 trigonal pyramid, and corners with two equivalent Li(7)F4 trigonal pyramids. In the fifth Li site, Li(5) is bonded to one F(4), one F(6), one F(7), and two equivalent F(9) atoms to form distorted LiF5 trigonal bipyramids that share  a cornercorner with one Li(4)F4 tetrahedra, corners with six equivalent Li(1)F5 trigonal bipyramids,  an edgeedge with one Li(3)F4 trigonal pyramid, edges with two equivalent Li(7)F4 trigonal pyramids, and edges with two equivalent Li(8)F4 trigonal pyramids. In the sixth Li site, Li(6) is bonded in a 5-coordinate geometry to one O(2), one F(5), one F(7), and two equivalent F(10) atoms. In the seventh Li site, Li(7) is bonded to one F(6), one F(9), and two equivalent F(1) atoms to form LiF4 trigonal pyramids that share  a cornercorner with one Li(4)F4 tetrahedra,  a cornercorner with one Li(8)F4 trigonal pyramid, corners with three equivalent Li(3)F4 trigonal pyramids, corners with three equivalent Li(7)F4 trigonal pyramids,  an edgeedge with one Li(5)F5 trigonal bipyramid, and edges with two equivalent Li(1)F5 trigonal bipyramids. In the eighth Li site, Li(8) is bonded to one F(7), one F(9), and two equivalent F(2) atoms to form distorted LiF4 trigonal pyramids that share corners with two equivalent Li(2)OF4 tetrahedra,  a cornercorner with one Li(7)F4 trigonal pyramid, corners with three equivalent Li(8)F4 trigonal pyramids,  an edgeedge with one Li(5)F5 trigonal bipyramid, and edges with two equivalent Li(1)F5 trigonal bipyramids. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2), two equivalent O(1), one F(3), and one F(5) atom to form FeO3F2 trigonal bipyramids that share  a cornercorner with one Li(4)F4 tetrahedra, corners with six equivalent Fe(2)O3F2 trigonal bipyramids, and edges with two equivalent Li(2)OF4 tetrahedra. In the second Fe site, Fe(2) is bonded to one O(2), two equivalent O(1), one F(10), and one F(8) atom to form FeO3F2 trigonal bipyramids that share  a cornercorner with one Li(4)F4 tetrahedra, corners with three equivalent Fe(1)O3F2 trigonal bipyramids, corners with three equivalent Fe(2)O3F2 trigonal bipyramids, and edges with two equivalent Li(2)OF4 tetrahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), one Fe(1), and two equivalent Fe(2) atoms to form OLiFe3 trigonal pyramids that share corners with three equivalent O(1)LiFe3 trigonal pyramids, corners with three equivalent O(2)LiFe3 trigonal pyramids,  an edgeedge with one F(5)Li3Fe tetrahedra, and edges with two equivalent F(10)Li3Fe tetrahedra. In the second O site, O(2) is bonded to one Li(6), one Fe(1), and two equivalent Fe(2) atoms to form OLiFe3 trigonal pyramids that share corners with six equivalent O(1)LiFe3 trigonal pyramids,  an edgeedge with one F(5)Li3Fe tetrahedra, and edges with two equivalent F(10)Li3Fe tetrahedra. There are ten inequivalent F sites. In the first F site, F(1) is bonded to one Li(1), one Li(3), and two equivalent Li(7) atoms to form FLi4 trigonal pyramids that share corners with three equivalent F(6)Li5 trigonal bipyramids, corners with three equivalent F(1)Li4 trigonal pyramids, edges with two equivalent F(9)Li5 trigonal bipyramids, and  an edgeedge with one F(4)Li4 trigonal pyramid. In the second F site, F(2) is bonded in a see-saw-like geometry to one Li(1), one Li(2), and two equivalent Li(8) atoms. In the third F site, F(3) is bonded in a bent 120 degrees geometry to one Li(4) and one Fe(1) atom. In the fourth F site, F(4) is bonded to one Li(3), one Li(5), and two equivalent Li(1) atoms to form FLi4 trigonal pyramids that share corners with six equivalent F(9)Li5 trigonal bipyramids,  an edgeedge with one F(6)Li5 trigonal bipyramid, and edges with two equivalent F(1)Li4 trigonal pyramids. In the fifth F site, F(5) is bonded to one Li(6), two equivalent Li(2), and one Fe(1) atom to form FLi3Fe tetrahedra that share corners with six equivalent F(10)Li3Fe tetrahedra,  an edgeedge with one O(2)LiFe3 trigonal pyramid, and edges with two equivalent O(1)LiFe3 trigonal pyramids. In the sixth F site, F(6) is bonded to one Li(3), one Li(4), one Li(5), and two equivalent Li(7) atoms to form distorted FLi5 trigonal bipyramids that share corners with six equivalent F(1)Li4 trigonal pyramids, edges with two equivalent F(9)Li5 trigonal bipyramids, and  an edgeedge with one F(4)Li4 trigonal pyramid. In the seventh F site, F(7) is bonded in a distorted see-saw-like geometry to one Li(5), one Li(6), and two equivalent Li(8) atoms. In the eighth F site, F(8) is bonded in a bent 120 degrees geometry to one Li(4) and one Fe(2) atom. In the ninth F site, F(9) is bonded to one Li(5), one Li(7), one Li(8), and two equivalent Li(1) atoms to form FLi5 trigonal bipyramids that share corners with three equivalent F(9)Li5 trigonal bipyramids, corners with three equivalent F(4)Li4 trigonal pyramids,  an edgeedge with one F(6)Li5 trigonal bipyramid, and edges with two equivalent F(1)Li4 trigonal pyramids. In the tenth F site, F(10) is bonded to one Li(6), two equivalent Li(2), and one Fe(2) atom to form distorted FLi3Fe tetrahedra that share corners with three equivalent F(10)Li3Fe tetrahedra, corners with three equivalent F(5)Li3Fe tetrahedra,  an edgeedge with one O(2)LiFe3 trigonal pyramid, and edges with two equivalent O(1)LiFe3 trigonal pyramids. is represented by the CIF card [CIF]
data_Li4FeOF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.830
_cell_length_b   5.830
_cell_length_c   13.270
_cell_angle_alpha   89.979
_cell_angle_beta   89.979
_cell_angle_gamma   120.135
_symmetry_Int_Tables_number   1
_cell_volume   390.104
_cell_formula_units_Z   3
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  0.334  0.012  0.654  1.0
  Li  Li1  1  0.334  0.007  0.950  1.0
  Li  Li2  1  0.318  0.318  0.497  1.0
  Li  Li3  1  0.012  0.334  0.654  1.0
  Li  Li4  1  0.007  0.334  0.950  1.0
  Li  Li5  1  0.666  0.666  0.343  1.0
  Li  Li6  1  0.655  0.655  0.660  1.0
  Li  Li7  1  0.661  0.661  0.954  1.0
  Li  Li8  1  0.012  0.666  0.498  1.0
  Li  Li9  1  0.000  0.667  0.793  1.0
  Li  Li10  1  0.666  0.012  0.498  1.0
  Li  Li11  1  0.667  0.000  0.793  1.0
  Fe  Fe12  1  0.334  0.334  0.149  1.0
  Fe  Fe13  1  0.001  0.667  0.149  1.0
  Fe  Fe14  1  0.667  0.001  0.149  1.0
  O  O15  1  0.334  0.001  0.137  1.0
  O  O16  1  0.001  0.334  0.137  1.0
  O  O17  1  0.668  0.668  0.126  1.0
  F  F18  1  0.333  0.997  0.496  1.0
  F  F19  1  0.334  0.960  0.814  1.0
  F  F20  1  0.365  0.365  0.289  1.0
  F  F21  1  0.338  0.338  0.643  1.0
  F  F22  1  0.327  0.327  0.990  1.0
  F  F23  1  0.997  0.333  0.496  1.0
  F  F24  1  0.960  0.334  0.814  1.0
  F  F25  1  0.669  0.669  0.481  1.0
  F  F26  1  0.709  0.709  0.817  1.0
  F  F27  1  0.967  0.666  0.289  1.0
  F  F28  1  0.994  0.667  0.650  1.0
  F  F29  1  0.008  0.667  0.990  1.0
  F  F30  1  0.666  0.967  0.289  1.0
  F  F31  1  0.667  0.994  0.650  1.0
  F  F32  1  0.667  0.008  0.990  1.0
[/CIF]
.
The structure described by Li4FeOF5 crystallizes in the monoclinic Cm space group. There are eight inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(1), one F(2), one F(4), and two equivalent F(9) atoms to form LiF5 trigonal bipyramids that share  a cornercorner with one Li(2)OF4 tetrahedra, corners with three equivalent Li(1)F5 trigonal bipyramids, corners with three equivalent Li(5)F5 trigonal bipyramids,  an edgeedge with one Li(3)F4 trigonal pyramid, edges with two equivalent Li(7)F4 trigonal pyramids, and edges with two equivalent Li(8)F4 trigonal pyramids. In the second Li site, Li(2) is bonded to one O(1), one F(2), one F(5), and two equivalent F(10) atoms to form distorted LiOF4 tetrahedra that share corners with three equivalent Li(2)OF4 tetrahedra,  a cornercorner with one Li(1)F5 trigonal bipyramid, corners with two equivalent Li(8)F4 trigonal pyramids,  an edgeedge with one Fe(1)O3F2 trigonal bipyramid, and edges with two equivalent Fe(2)O3F2 trigonal bipyramids. In the third Li site, Li(3) is bonded to one F(4), one F(6), and two equivalent F(1) atoms to form LiF4 trigonal pyramids that share  a cornercorner with one Li(4)F4 tetrahedra, corners with six equivalent Li(7)F4 trigonal pyramids,  an edgeedge with one Li(5)F5 trigonal bipyramid, and edges with two equivalent Li(1)F5 trigonal bipyramids. In the fourth Li site, Li(4) is bonded to one F(3), one F(6), and two equivalent F(8) atoms to form LiF4 tetrahedra that share  a cornercorner with one Li(5)F5 trigonal bipyramid,  a cornercorner with one Fe(1)O3F2 trigonal bipyramid, corners with two equivalent Fe(2)O3F2 trigonal bipyramids,  a cornercorner with one Li(3)F4 trigonal pyramid, and corners with two equivalent Li(7)F4 trigonal pyramids. In the fifth Li site, Li(5) is bonded to one F(4), one F(6), one F(7), and two equivalent F(9) atoms to form distorted LiF5 trigonal bipyramids that share  a cornercorner with one Li(4)F4 tetrahedra, corners with six equivalent Li(1)F5 trigonal bipyramids,  an edgeedge with one Li(3)F4 trigonal pyramid, edges with two equivalent Li(7)F4 trigonal pyramids, and edges with two equivalent Li(8)F4 trigonal pyramids. In the sixth Li site, Li(6) is bonded in a 5-coordinate geometry to one O(2), one F(5), one F(7), and two equivalent F(10) atoms. In the seventh Li site, Li(7) is bonded to one F(6), one F(9), and two equivalent F(1) atoms to form LiF4 trigonal pyramids that share  a cornercorner with one Li(4)F4 tetrahedra,  a cornercorner with one Li(8)F4 trigonal pyramid, corners with three equivalent Li(3)F4 trigonal pyramids, corners with three equivalent Li(7)F4 trigonal pyramids,  an edgeedge with one Li(5)F5 trigonal bipyramid, and edges with two equivalent Li(1)F5 trigonal bipyramids. In the eighth Li site, Li(8) is bonded to one F(7), one F(9), and two equivalent F(2) atoms to form distorted LiF4 trigonal pyramids that share corners with two equivalent Li(2)OF4 tetrahedra,  a cornercorner with one Li(7)F4 trigonal pyramid, corners with three equivalent Li(8)F4 trigonal pyramids,  an edgeedge with one Li(5)F5 trigonal bipyramid, and edges with two equivalent Li(1)F5 trigonal bipyramids. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2), two equivalent O(1), one F(3), and one F(5) atom to form FeO3F2 trigonal bipyramids that share  a cornercorner with one Li(4)F4 tetrahedra, corners with six equivalent Fe(2)O3F2 trigonal bipyramids, and edges with two equivalent Li(2)OF4 tetrahedra. In the second Fe site, Fe(2) is bonded to one O(2), two equivalent O(1), one F(10), and one F(8) atom to form FeO3F2 trigonal bipyramids that share  a cornercorner with one Li(4)F4 tetrahedra, corners with three equivalent Fe(1)O3F2 trigonal bipyramids, corners with three equivalent Fe(2)O3F2 trigonal bipyramids, and edges with two equivalent Li(2)OF4 tetrahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), one Fe(1), and two equivalent Fe(2) atoms to form OLiFe3 trigonal pyramids that share corners with three equivalent O(1)LiFe3 trigonal pyramids, corners with three equivalent O(2)LiFe3 trigonal pyramids,  an edgeedge with one F(5)Li3Fe tetrahedra, and edges with two equivalent F(10)Li3Fe tetrahedra. In the second O site, O(2) is bonded to one Li(6), one Fe(1), and two equivalent Fe(2) atoms to form OLiFe3 trigonal pyramids that share corners with six equivalent O(1)LiFe3 trigonal pyramids,  an edgeedge with one F(5)Li3Fe tetrahedra, and edges with two equivalent F(10)Li3Fe tetrahedra. There are ten inequivalent F sites. In the first F site, F(1) is bonded to one Li(1), one Li(3), and two equivalent Li(7) atoms to form FLi4 trigonal pyramids that share corners with three equivalent F(6)Li5 trigonal bipyramids, corners with three equivalent F(1)Li4 trigonal pyramids, edges with two equivalent F(9)Li5 trigonal bipyramids, and  an edgeedge with one F(4)Li4 trigonal pyramid. In the second F site, F(2) is bonded in a see-saw-like geometry to one Li(1), one Li(2), and two equivalent Li(8) atoms. In the third F site, F(3) is bonded in a bent 120 degrees geometry to one Li(4) and one Fe(1) atom. In the fourth F site, F(4) is bonded to one Li(3), one Li(5), and two equivalent Li(1) atoms to form FLi4 trigonal pyramids that share corners with six equivalent F(9)Li5 trigonal bipyramids,  an edgeedge with one F(6)Li5 trigonal bipyramid, and edges with two equivalent F(1)Li4 trigonal pyramids. In the fifth F site, F(5) is bonded to one Li(6), two equivalent Li(2), and one Fe(1) atom to form FLi3Fe tetrahedra that share corners with six equivalent F(10)Li3Fe tetrahedra,  an edgeedge with one O(2)LiFe3 trigonal pyramid, and edges with two equivalent O(1)LiFe3 trigonal pyramids. In the sixth F site, F(6) is bonded to one Li(3), one Li(4), one Li(5), and two equivalent Li(7) atoms to form distorted FLi5 trigonal bipyramids that share corners with six equivalent F(1)Li4 trigonal pyramids, edges with two equivalent F(9)Li5 trigonal bipyramids, and  an edgeedge with one F(4)Li4 trigonal pyramid. In the seventh F site, F(7) is bonded in a distorted see-saw-like geometry to one Li(5), one Li(6), and two equivalent Li(8) atoms. In the eighth F site, F(8) is bonded in a bent 120 degrees geometry to one Li(4) and one Fe(2) atom. In the ninth F site, F(9) is bonded to one Li(5), one Li(7), one Li(8), and two equivalent Li(1) atoms to form FLi5 trigonal bipyramids that share corners with three equivalent F(9)Li5 trigonal bipyramids, corners with three equivalent F(4)Li4 trigonal pyramids,  an edgeedge with one F(6)Li5 trigonal bipyramid, and edges with two equivalent F(1)Li4 trigonal pyramids. In the tenth F site, F(10) is bonded to one Li(6), two equivalent Li(2), and one Fe(2) atom to form distorted FLi3Fe tetrahedra that share corners with three equivalent F(10)Li3Fe tetrahedra, corners with three equivalent F(5)Li3Fe tetrahedra,  an edgeedge with one O(2)LiFe3 trigonal pyramid, and edges with two equivalent O(1)LiFe3 trigonal pyramids. is represented by the CIF card [CIF]
data_Li4FeOF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.830
_cell_length_b   5.830
_cell_length_c   13.270
_cell_angle_alpha   89.979
_cell_angle_beta   89.979
_cell_angle_gamma   120.135
_symmetry_Int_Tables_number   1
_cell_volume   390.104
_cell_formula_units_Z   3
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  0.334  0.012  0.654  1.0
  Li  Li1  1  0.334  0.007  0.950  1.0
  Li  Li2  1  0.318  0.318  0.497  1.0
  Li  Li3  1  0.012  0.334  0.654  1.0
  Li  Li4  1  0.007  0.334  0.950  1.0
  Li  Li5  1  0.666  0.666  0.343  1.0
  Li  Li6  1  0.655  0.655  0.660  1.0
  Li  Li7  1  0.661  0.661  0.954  1.0
  Li  Li8  1  0.012  0.666  0.498  1.0
  Li  Li9  1  0.000  0.667  0.793  1.0
  Li  Li10  1  0.666  0.012  0.498  1.0
  Li  Li11  1  0.667  0.000  0.793  1.0
  Fe  Fe12  1  0.334  0.334  0.149  1.0
  Fe  Fe13  1  0.001  0.667  0.149  1.0
  Fe  Fe14  1  0.667  0.001  0.149  1.0
  O  O15  1  0.334  0.001  0.137  1.0
  O  O16  1  0.001  0.334  0.137  1.0
  O  O17  1  0.668  0.668  0.126  1.0
  F  F18  1  0.333  0.997  0.496  1.0
  F  F19  1  0.334  0.960  0.814  1.0
  F  F20  1  0.365  0.365  0.289  1.0
  F  F21  1  0.338  0.338  0.643  1.0
  F  F22  1  0.327  0.327  0.990  1.0
  F  F23  1  0.997  0.333  0.496  1.0
  F  F24  1  0.960  0.334  0.814  1.0
  F  F25  1  0.669  0.669  0.481  1.0
  F  F26  1  0.709  0.709  0.817  1.0
  F  F27  1  0.967  0.666  0.289  1.0
  F  F28  1  0.994  0.667  0.650  1.0
  F  F29  1  0.008  0.667  0.990  1.0
  F  F30  1  0.666  0.967  0.289  1.0
  F  F31  1  0.667  0.994  0.650  1.0
  F  F32  1  0.667  0.008  0.990  1.0
[/CIF]
.