The crystal structure described by Li4FeOF5 crystallizes in the monoclinic Cc 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 10-14°. 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 11-14°. 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 4-18°. 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 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 4-18°. 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 4-14°. 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(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. In the second 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 third 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 fourth 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 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 fifth 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. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li4FeOF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.146
_cell_length_b   5.147
_cell_length_c   9.690
_cell_angle_alpha   94.690
_cell_angle_beta   94.679
_cell_angle_gamma   119.173
_symmetry_Int_Tables_number   1
_cell_volume   221.150
_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  0.672  0.628  0.872  1.0
  F  F1  1  0.128  0.172  0.372  1.0
  F  F2  1  0.743  0.073  0.126  1.0
  F  F3  1  0.573  0.243  0.626  1.0
  F  F4  1  0.926  0.231  0.875  1.0
  F  F5  1  0.731  0.426  0.375  1.0
  F  F6  1  0.478  0.781  0.367  1.0
  F  F7  1  0.281  0.977  0.867  1.0
  F  F8  1  0.841  0.862  0.617  1.0
  F  F9  1  0.363  0.341  0.117  1.0
  Fe  Fe10  1  0.471  0.504  0.509  1.0
  Fe  Fe11  1  0.004  0.971  0.009  1.0
  Li  Li12  1  0.950  0.589  0.738  1.0
  Li  Li13  1  0.089  0.450  0.238  1.0
  Li  Li14  1  0.404  0.059  0.248  1.0
  Li  Li15  1  0.559  0.904  0.748  1.0
  Li  Li16  1  0.849  0.192  0.505  1.0
  Li  Li17  1  0.692  0.349  0.005  1.0
  Li  Li18  1  0.248  0.260  0.754  1.0
  Li  Li19  1  0.760  0.748  0.254  1.0
  O  O20  1  0.225  0.524  0.629  1.0
  O  O21  1  0.024  0.725  0.129  1.0
[/CIF]
.
The crystal structure described by Li4FeOF5 crystallizes in the monoclinic Cc 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 10-14°. 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 11-14°. 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 4-18°. 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 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 4-18°. 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 4-14°. 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(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. In the second 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 third 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 fourth 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 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 fifth 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. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li4FeOF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.146
_cell_length_b   5.147
_cell_length_c   9.690
_cell_angle_alpha   94.690
_cell_angle_beta   94.679
_cell_angle_gamma   119.173
_symmetry_Int_Tables_number   1
_cell_volume   221.150
_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  0.672  0.628  0.872  1.0
  F  F1  1  0.128  0.172  0.372  1.0
  F  F2  1  0.743  0.073  0.126  1.0
  F  F3  1  0.573  0.243  0.626  1.0
  F  F4  1  0.926  0.231  0.875  1.0
  F  F5  1  0.731  0.426  0.375  1.0
  F  F6  1  0.478  0.781  0.367  1.0
  F  F7  1  0.281  0.977  0.867  1.0
  F  F8  1  0.841  0.862  0.617  1.0
  F  F9  1  0.363  0.341  0.117  1.0
  Fe  Fe10  1  0.471  0.504  0.509  1.0
  Fe  Fe11  1  0.004  0.971  0.009  1.0
  Li  Li12  1  0.950  0.589  0.738  1.0
  Li  Li13  1  0.089  0.450  0.238  1.0
  Li  Li14  1  0.404  0.059  0.248  1.0
  Li  Li15  1  0.559  0.904  0.748  1.0
  Li  Li16  1  0.849  0.192  0.505  1.0
  Li  Li17  1  0.692  0.349  0.005  1.0
  Li  Li18  1  0.248  0.260  0.754  1.0
  Li  Li19  1  0.760  0.748  0.254  1.0
  O  O20  1  0.225  0.524  0.629  1.0
  O  O21  1  0.024  0.725  0.129  1.0
[/CIF]
.