The compound described by Li4FeOF5 crystallizes in the trigonal P3_1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one F(1), one F(2), one F(3), one F(4), and one F(5) atom to form LiOF5 octahedra that share corners with two equivalent Li(3)OF5 octahedra, corners with two equivalent Fe(1)OF5 octahedra, edges with two equivalent Li(3)OF5 octahedra, edges with two equivalent Fe(1)OF5 octahedra, edges with three equivalent Li(2)OF5 octahedra, and edges with three equivalent Li(4)OF5 octahedra. The corner-sharing octahedral tilt angles range from 2-14°. In the second Li site, Li(2) is bonded to one O(1), one F(1), one F(2), one F(3), one F(4), and one F(5) atom to form LiOF5 octahedra that share corners with two equivalent Li(3)OF5 octahedra, corners with two equivalent Fe(1)OF5 octahedra, edges with two equivalent Li(3)OF5 octahedra, edges with two equivalent Fe(1)OF5 octahedra, edges with three equivalent Li(1)OF5 octahedra, and edges with three equivalent Li(4)OF5 octahedra. The corner-sharing octahedral tilt angles range from 6-13°. In the third Li site, Li(3) is bonded to one O(1), one F(1), one F(2), one F(3), one F(4), and one F(5) atom to form LiOF5 octahedra that share corners with two equivalent Li(1)OF5 octahedra, corners with two equivalent Li(2)OF5 octahedra, corners with two equivalent Li(4)OF5 octahedra, edges with two equivalent Li(1)OF5 octahedra, edges with two equivalent Li(2)OF5 octahedra, edges with two equivalent Li(4)OF5 octahedra, and edges with three equivalent Fe(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 2-14°. In the fourth Li site, Li(4) is bonded to one O(1), one F(1), one F(2), one F(3), one F(4), and one F(5) atom to form distorted LiOF5 octahedra that share corners with two equivalent Li(3)OF5 octahedra, corners with two equivalent Fe(1)OF5 octahedra, edges with two equivalent Li(3)OF5 octahedra, edges with two equivalent Fe(1)OF5 octahedra, edges with three equivalent Li(1)OF5 octahedra, and edges with three equivalent Li(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 2-14°. Fe(1) is bonded to one O(1), one F(1), one F(2), one F(3), one F(4), and one F(5) atom to form FeOF5 octahedra that share corners with two equivalent Li(1)OF5 octahedra, corners with two equivalent Li(2)OF5 octahedra, corners with two equivalent Li(4)OF5 octahedra, edges with two equivalent Li(1)OF5 octahedra, edges with two equivalent Li(2)OF5 octahedra, edges with two equivalent Li(4)OF5 octahedra, and edges with three equivalent Li(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 2-14°. O(1) is bonded to one Li(1), one Li(2), one Li(3), one Li(4), and one Fe(1) atom to form OLi4Fe square pyramids that share  a cornercorner with one F(1)Li4Fe square pyramid,  a cornercorner with one F(2)Li4Fe square pyramid,  a cornercorner with one F(5)Li4Fe square pyramid, corners with three equivalent F(3)Li4Fe square pyramids, corners with three equivalent F(4)Li4Fe square pyramids,  an edgeedge with one F(3)Li4Fe square pyramid,  an edgeedge with one F(4)Li4Fe square pyramid, edges with two equivalent F(1)Li4Fe square pyramids, edges with two equivalent F(2)Li4Fe square pyramids, and edges with two equivalent F(5)Li4Fe square pyramids. There are five inequivalent F sites. In the first F site, F(1) is bonded to one Li(1), one Li(2), one Li(3), one Li(4), and one Fe(1) atom to form FLi4Fe square pyramids that share  a cornercorner with one O(1)Li4Fe square pyramid,  a cornercorner with one F(3)Li4Fe square pyramid,  a cornercorner with one F(4)Li4Fe square pyramid, corners with three equivalent F(2)Li4Fe square pyramids, corners with three equivalent F(5)Li4Fe square pyramids,  an edgeedge with one F(2)Li4Fe square pyramid,  an edgeedge with one F(5)Li4Fe square pyramid, edges with two equivalent O(1)Li4Fe square pyramids, edges with two equivalent F(3)Li4Fe square pyramids, and edges with two equivalent F(4)Li4Fe square pyramids. In the second F site, F(2) is bonded to one Li(1), one Li(2), one Li(3), one Li(4), and one Fe(1) atom to form FLi4Fe square pyramids that share  a cornercorner with one O(1)Li4Fe square pyramid,  a cornercorner with one F(3)Li4Fe square pyramid,  a cornercorner with one F(5)Li4Fe square pyramid, corners with three equivalent F(1)Li4Fe square pyramids, corners with three equivalent F(4)Li4Fe square pyramids,  an edgeedge with one F(1)Li4Fe square pyramid,  an edgeedge with one F(4)Li4Fe square pyramid, edges with two equivalent O(1)Li4Fe square pyramids, edges with two equivalent F(3)Li4Fe square pyramids, and edges with two equivalent F(5)Li4Fe square pyramids. In the third F site, F(3) is bonded to one Li(1), one Li(2), one Li(3), one Li(4), and one Fe(1) atom to form distorted FLi4Fe square pyramids that share  a cornercorner with one F(1)Li4Fe square pyramid,  a cornercorner with one F(2)Li4Fe square pyramid,  a cornercorner with one F(4)Li4Fe square pyramid, corners with three equivalent O(1)Li4Fe square pyramids, corners with three equivalent F(5)Li4Fe square pyramids,  an edgeedge with one O(1)Li4Fe square pyramid,  an edgeedge with one F(5)Li4Fe square pyramid, edges with two equivalent F(1)Li4Fe square pyramids, edges with two equivalent F(2)Li4Fe square pyramids, and edges with two equivalent F(4)Li4Fe square pyramids. In the fourth F site, F(4) is bonded to one Li(1), one Li(2), one Li(3), one Li(4), and one Fe(1) atom to form FLi4Fe square pyramids that share  a cornercorner with one F(1)Li4Fe square pyramid,  a cornercorner with one F(3)Li4Fe square pyramid,  a cornercorner with one F(5)Li4Fe square pyramid, corners with three equivalent O(1)Li4Fe square pyramids, corners with three equivalent F(2)Li4Fe square pyramids,  an edgeedge with one O(1)Li4Fe square pyramid,  an edgeedge with one F(2)Li4Fe square pyramid, edges with two equivalent F(1)Li4Fe square pyramids, edges with two equivalent F(3)Li4Fe square pyramids, and edges with two equivalent F(5)Li4Fe square pyramids. In the fifth F site, F(5) is bonded to one Li(1), one Li(2), one Li(3), one Li(4), and one Fe(1) atom to form FLi4Fe square pyramids that share  a cornercorner with one O(1)Li4Fe square pyramid,  a cornercorner with one F(2)Li4Fe square pyramid,  a cornercorner with one F(4)Li4Fe square pyramid, corners with three equivalent F(1)Li4Fe square pyramids, corners with three equivalent F(3)Li4Fe square pyramids,  an edgeedge with one F(1)Li4Fe square pyramid,  an edgeedge with one F(3)Li4Fe square pyramid, edges with two equivalent O(1)Li4Fe square pyramids, edges with two equivalent F(2)Li4Fe square pyramids, and edges with two equivalent F(4)Li4Fe square pyramids. is represented by the CIF file [CIF]
data_Li4FeOF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.154
_cell_length_b   5.154
_cell_length_c   14.434
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   332.086
_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  0.122  0.552  0.498  1.0
  Li  Li1  1  0.448  0.570  0.831  1.0
  Li  Li2  1  0.771  0.557  0.173  1.0
  Li  Li3  1  0.430  0.878  0.165  1.0
  Li  Li4  1  0.794  0.886  0.001  1.0
  Li  Li5  1  0.764  0.917  0.508  1.0
  Li  Li6  1  0.083  0.847  0.841  1.0
  Li  Li7  1  0.114  0.908  0.334  1.0
  Li  Li8  1  0.786  0.229  0.840  1.0
  Li  Li9  1  0.092  0.206  0.668  1.0
  Li  Li10  1  0.153  0.236  0.175  1.0
  Li  Li11  1  0.443  0.214  0.507  1.0
  Fe  Fe12  1  0.780  0.530  0.660  1.0
  Fe  Fe13  1  0.750  0.220  0.327  1.0
  Fe  Fe14  1  0.470  0.250  0.994  1.0
  O  O15  1  0.737  0.540  0.919  1.0
  O  O16  1  0.802  0.263  0.586  1.0
  O  O17  1  0.460  0.198  0.252  1.0
  F  F18  1  0.080  0.529  0.757  1.0
  F  F19  1  0.086  0.544  0.244  1.0
  F  F20  1  0.456  0.542  0.578  1.0
  F  F21  1  0.471  0.550  0.090  1.0
  F  F22  1  0.450  0.920  0.424  1.0
  F  F23  1  0.458  0.914  0.911  1.0
  F  F24  1  0.813  0.552  0.413  1.0
  F  F25  1  0.805  0.867  0.749  1.0
  F  F26  1  0.811  0.922  0.249  1.0
  F  F27  1  0.738  0.187  0.080  1.0
  F  F28  1  0.078  0.889  0.582  1.0
  F  F29  1  0.133  0.939  0.082  1.0
  F  F30  1  0.111  0.189  0.916  1.0
  F  F31  1  0.061  0.195  0.415  1.0
  F  F32  1  0.448  0.262  0.747  1.0
[/CIF]
.
The compound described by Li4FeOF5 crystallizes in the trigonal P3_1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one F(1), one F(2), one F(3), one F(4), and one F(5) atom to form LiOF5 octahedra that share corners with two equivalent Li(3)OF5 octahedra, corners with two equivalent Fe(1)OF5 octahedra, edges with two equivalent Li(3)OF5 octahedra, edges with two equivalent Fe(1)OF5 octahedra, edges with three equivalent Li(2)OF5 octahedra, and edges with three equivalent Li(4)OF5 octahedra. The corner-sharing octahedral tilt angles range from 2-14°. In the second Li site, Li(2) is bonded to one O(1), one F(1), one F(2), one F(3), one F(4), and one F(5) atom to form LiOF5 octahedra that share corners with two equivalent Li(3)OF5 octahedra, corners with two equivalent Fe(1)OF5 octahedra, edges with two equivalent Li(3)OF5 octahedra, edges with two equivalent Fe(1)OF5 octahedra, edges with three equivalent Li(1)OF5 octahedra, and edges with three equivalent Li(4)OF5 octahedra. The corner-sharing octahedral tilt angles range from 6-13°. In the third Li site, Li(3) is bonded to one O(1), one F(1), one F(2), one F(3), one F(4), and one F(5) atom to form LiOF5 octahedra that share corners with two equivalent Li(1)OF5 octahedra, corners with two equivalent Li(2)OF5 octahedra, corners with two equivalent Li(4)OF5 octahedra, edges with two equivalent Li(1)OF5 octahedra, edges with two equivalent Li(2)OF5 octahedra, edges with two equivalent Li(4)OF5 octahedra, and edges with three equivalent Fe(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 2-14°. In the fourth Li site, Li(4) is bonded to one O(1), one F(1), one F(2), one F(3), one F(4), and one F(5) atom to form distorted LiOF5 octahedra that share corners with two equivalent Li(3)OF5 octahedra, corners with two equivalent Fe(1)OF5 octahedra, edges with two equivalent Li(3)OF5 octahedra, edges with two equivalent Fe(1)OF5 octahedra, edges with three equivalent Li(1)OF5 octahedra, and edges with three equivalent Li(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 2-14°. Fe(1) is bonded to one O(1), one F(1), one F(2), one F(3), one F(4), and one F(5) atom to form FeOF5 octahedra that share corners with two equivalent Li(1)OF5 octahedra, corners with two equivalent Li(2)OF5 octahedra, corners with two equivalent Li(4)OF5 octahedra, edges with two equivalent Li(1)OF5 octahedra, edges with two equivalent Li(2)OF5 octahedra, edges with two equivalent Li(4)OF5 octahedra, and edges with three equivalent Li(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 2-14°. O(1) is bonded to one Li(1), one Li(2), one Li(3), one Li(4), and one Fe(1) atom to form OLi4Fe square pyramids that share  a cornercorner with one F(1)Li4Fe square pyramid,  a cornercorner with one F(2)Li4Fe square pyramid,  a cornercorner with one F(5)Li4Fe square pyramid, corners with three equivalent F(3)Li4Fe square pyramids, corners with three equivalent F(4)Li4Fe square pyramids,  an edgeedge with one F(3)Li4Fe square pyramid,  an edgeedge with one F(4)Li4Fe square pyramid, edges with two equivalent F(1)Li4Fe square pyramids, edges with two equivalent F(2)Li4Fe square pyramids, and edges with two equivalent F(5)Li4Fe square pyramids. There are five inequivalent F sites. In the first F site, F(1) is bonded to one Li(1), one Li(2), one Li(3), one Li(4), and one Fe(1) atom to form FLi4Fe square pyramids that share  a cornercorner with one O(1)Li4Fe square pyramid,  a cornercorner with one F(3)Li4Fe square pyramid,  a cornercorner with one F(4)Li4Fe square pyramid, corners with three equivalent F(2)Li4Fe square pyramids, corners with three equivalent F(5)Li4Fe square pyramids,  an edgeedge with one F(2)Li4Fe square pyramid,  an edgeedge with one F(5)Li4Fe square pyramid, edges with two equivalent O(1)Li4Fe square pyramids, edges with two equivalent F(3)Li4Fe square pyramids, and edges with two equivalent F(4)Li4Fe square pyramids. In the second F site, F(2) is bonded to one Li(1), one Li(2), one Li(3), one Li(4), and one Fe(1) atom to form FLi4Fe square pyramids that share  a cornercorner with one O(1)Li4Fe square pyramid,  a cornercorner with one F(3)Li4Fe square pyramid,  a cornercorner with one F(5)Li4Fe square pyramid, corners with three equivalent F(1)Li4Fe square pyramids, corners with three equivalent F(4)Li4Fe square pyramids,  an edgeedge with one F(1)Li4Fe square pyramid,  an edgeedge with one F(4)Li4Fe square pyramid, edges with two equivalent O(1)Li4Fe square pyramids, edges with two equivalent F(3)Li4Fe square pyramids, and edges with two equivalent F(5)Li4Fe square pyramids. In the third F site, F(3) is bonded to one Li(1), one Li(2), one Li(3), one Li(4), and one Fe(1) atom to form distorted FLi4Fe square pyramids that share  a cornercorner with one F(1)Li4Fe square pyramid,  a cornercorner with one F(2)Li4Fe square pyramid,  a cornercorner with one F(4)Li4Fe square pyramid, corners with three equivalent O(1)Li4Fe square pyramids, corners with three equivalent F(5)Li4Fe square pyramids,  an edgeedge with one O(1)Li4Fe square pyramid,  an edgeedge with one F(5)Li4Fe square pyramid, edges with two equivalent F(1)Li4Fe square pyramids, edges with two equivalent F(2)Li4Fe square pyramids, and edges with two equivalent F(4)Li4Fe square pyramids. In the fourth F site, F(4) is bonded to one Li(1), one Li(2), one Li(3), one Li(4), and one Fe(1) atom to form FLi4Fe square pyramids that share  a cornercorner with one F(1)Li4Fe square pyramid,  a cornercorner with one F(3)Li4Fe square pyramid,  a cornercorner with one F(5)Li4Fe square pyramid, corners with three equivalent O(1)Li4Fe square pyramids, corners with three equivalent F(2)Li4Fe square pyramids,  an edgeedge with one O(1)Li4Fe square pyramid,  an edgeedge with one F(2)Li4Fe square pyramid, edges with two equivalent F(1)Li4Fe square pyramids, edges with two equivalent F(3)Li4Fe square pyramids, and edges with two equivalent F(5)Li4Fe square pyramids. In the fifth F site, F(5) is bonded to one Li(1), one Li(2), one Li(3), one Li(4), and one Fe(1) atom to form FLi4Fe square pyramids that share  a cornercorner with one O(1)Li4Fe square pyramid,  a cornercorner with one F(2)Li4Fe square pyramid,  a cornercorner with one F(4)Li4Fe square pyramid, corners with three equivalent F(1)Li4Fe square pyramids, corners with three equivalent F(3)Li4Fe square pyramids,  an edgeedge with one F(1)Li4Fe square pyramid,  an edgeedge with one F(3)Li4Fe square pyramid, edges with two equivalent O(1)Li4Fe square pyramids, edges with two equivalent F(2)Li4Fe square pyramids, and edges with two equivalent F(4)Li4Fe square pyramids. is represented by the CIF file [CIF]
data_Li4FeOF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.154
_cell_length_b   5.154
_cell_length_c   14.434
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   332.086
_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  0.122  0.552  0.498  1.0
  Li  Li1  1  0.448  0.570  0.831  1.0
  Li  Li2  1  0.771  0.557  0.173  1.0
  Li  Li3  1  0.430  0.878  0.165  1.0
  Li  Li4  1  0.794  0.886  0.001  1.0
  Li  Li5  1  0.764  0.917  0.508  1.0
  Li  Li6  1  0.083  0.847  0.841  1.0
  Li  Li7  1  0.114  0.908  0.334  1.0
  Li  Li8  1  0.786  0.229  0.840  1.0
  Li  Li9  1  0.092  0.206  0.668  1.0
  Li  Li10  1  0.153  0.236  0.175  1.0
  Li  Li11  1  0.443  0.214  0.507  1.0
  Fe  Fe12  1  0.780  0.530  0.660  1.0
  Fe  Fe13  1  0.750  0.220  0.327  1.0
  Fe  Fe14  1  0.470  0.250  0.994  1.0
  O  O15  1  0.737  0.540  0.919  1.0
  O  O16  1  0.802  0.263  0.586  1.0
  O  O17  1  0.460  0.198  0.252  1.0
  F  F18  1  0.080  0.529  0.757  1.0
  F  F19  1  0.086  0.544  0.244  1.0
  F  F20  1  0.456  0.542  0.578  1.0
  F  F21  1  0.471  0.550  0.090  1.0
  F  F22  1  0.450  0.920  0.424  1.0
  F  F23  1  0.458  0.914  0.911  1.0
  F  F24  1  0.813  0.552  0.413  1.0
  F  F25  1  0.805  0.867  0.749  1.0
  F  F26  1  0.811  0.922  0.249  1.0
  F  F27  1  0.738  0.187  0.080  1.0
  F  F28  1  0.078  0.889  0.582  1.0
  F  F29  1  0.133  0.939  0.082  1.0
  F  F30  1  0.111  0.189  0.916  1.0
  F  F31  1  0.061  0.195  0.415  1.0
  F  F32  1  0.448  0.262  0.747  1.0
[/CIF]
.