The material described by Li4FeO3F is Aluminum carbonitride-derived structured and 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), one O(6), and one F(2) atom to form LiO4F square pyramids that share  a cornercorner with one Li(4)O3F tetrahedra,  a cornercorner with one Li(5)O3F tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one Fe(1)O3F tetrahedra, corners with two equivalent Fe(2)O3F tetrahedra,  an edgeedge with one Li(6)O2F2 tetrahedra,  an edgeedge with one Li(3)O4 tetrahedra, and  an edgeedge with one Fe(1)O3F tetrahedra. In the second Li site, Li(2) is bonded in a distorted see-saw-like geometry to one O(2), one O(3), one O(6), and one F(2) atom. In the third Li site, Li(3) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one Li(1)O4F square pyramid,  a cornercorner with one Fe(2)O3F tetrahedra, corners with two equivalent Li(4)O3F tetrahedra, corners with two equivalent Li(5)O3F tetrahedra, corners with three equivalent Fe(1)O3F tetrahedra, and  an edgeedge with one Li(1)O4F square pyramid. In the fourth Li site, Li(4) is bonded to one O(3), one O(4), one O(5), and one F(1) atom to form distorted LiO3F tetrahedra that share  a cornercorner with one Li(1)O4F square pyramid, corners with two equivalent Li(6)O2F2 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Fe(1)O3F tetrahedra, corners with two equivalent Fe(2)O3F tetrahedra, and edges with two equivalent Li(5)O3F tetrahedra. In the fifth Li site, Li(5) is bonded to one O(3), one O(4), one O(5), and one F(1) atom to form distorted LiO3F tetrahedra that share  a cornercorner with one Li(1)O4F square pyramid, corners with two equivalent Li(6)O2F2 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Fe(1)O3F tetrahedra, corners with two equivalent Fe(2)O3F tetrahedra, and edges with two equivalent Li(4)O3F tetrahedra. In the sixth Li site, Li(6) is bonded to one O(5), one O(6), one F(1), and one F(2) atom to form LiO2F2 tetrahedra that share  a cornercorner with one Fe(1)O3F tetrahedra, corners with two equivalent Li(4)O3F tetrahedra, corners with two equivalent Li(5)O3F tetrahedra, corners with three equivalent Fe(2)O3F tetrahedra, and  an edgeedge with one Li(1)O4F square pyramid. In the seventh Li site, Li(7) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(5), and one O(6) atom. In the eighth Li site, Li(8) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(5), one O(6), and one F(2) atom. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), one O(3), and one F(1) atom to form FeO3F tetrahedra that share  a cornercorner with one Li(1)O4F square pyramid,  a cornercorner with one Li(6)O2F2 tetrahedra, corners with two equivalent Li(4)O3F tetrahedra, corners with two equivalent Li(5)O3F tetrahedra, corners with three equivalent Li(3)O4 tetrahedra, and  an edgeedge with one Li(1)O4F square pyramid. In the second Fe site, Fe(2) is bonded to one O(4), one O(5), one O(6), and one F(2) atom to form distorted FeO3F tetrahedra that share corners with two equivalent Li(1)O4F square pyramids,  a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(4)O3F tetrahedra, corners with two equivalent Li(5)O3F tetrahedra, and corners with three equivalent Li(6)O2F2 tetrahedra. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(3), one Li(7), one Li(8), and one Fe(1) atom to form distorted OLi4Fe trigonal bipyramids that share  a cornercorner with one O(2)Li5Fe octahedra,  a cornercorner with one O(3)Li5Fe octahedra,  a cornercorner with one O(6)Li5Fe octahedra,  a cornercorner with one O(4)Li3Fe tetrahedra,  a cornercorner with one F(1)Li3Fe tetrahedra,  an edgeedge with one O(3)Li5Fe octahedra,  an edgeedge with one O(5)Li5Fe octahedra,  an edgeedge with one O(6)Li5Fe octahedra, and edges with two equivalent O(2)Li5Fe octahedra. The corner-sharing octahedral tilt angles range from 14-70°. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Li(3), one Li(7), one Li(8), and one Fe(1) atom to form OLi5Fe octahedra that share corners with two equivalent O(5)Li5Fe octahedra,  a cornercorner with one O(4)Li3Fe tetrahedra,  a cornercorner with one F(1)Li3Fe tetrahedra,  a cornercorner with one O(1)Li4Fe trigonal bipyramid, edges with two equivalent O(3)Li5Fe octahedra, edges with two equivalent O(6)Li5Fe octahedra, and edges with two equivalent O(1)Li4Fe trigonal bipyramids. The corner-sharing octahedral tilt angles range from 20-22°. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Li(3), one Li(4), one Li(5), and one Fe(1) atom to form OLi5Fe octahedra that share corners with two equivalent O(6)Li5Fe octahedra, corners with three equivalent O(4)Li3Fe tetrahedra, corners with three equivalent F(1)Li3Fe tetrahedra,  a cornercorner with one O(1)Li4Fe trigonal bipyramid,  an edgeedge with one O(5)Li5Fe octahedra, edges with two equivalent O(2)Li5Fe octahedra, and  an edgeedge with one O(1)Li4Fe trigonal bipyramid. The corner-sharing octahedral tilt angles range from 7-19°. In the fourth O site, O(4) is bonded to one Li(3), one Li(4), one Li(5), and one Fe(2) atom to form OLi3Fe tetrahedra that share  a cornercorner with one O(2)Li5Fe octahedra,  a cornercorner with one O(6)Li5Fe octahedra, corners with three equivalent O(3)Li5Fe octahedra, corners with three equivalent O(5)Li5Fe octahedra,  a cornercorner with one O(1)Li4Fe trigonal bipyramid, and  an edgeedge with one F(1)Li3Fe tetrahedra. The corner-sharing octahedral tilt angles range from 54-63°. In the fifth O site, O(5) is bonded to one Li(4), one Li(5), one Li(6), one Li(7), one Li(8), and one Fe(2) atom to form distorted OLi5Fe octahedra that share corners with two equivalent O(2)Li5Fe octahedra, corners with three equivalent O(4)Li3Fe tetrahedra, corners with three equivalent F(1)Li3Fe tetrahedra,  an edgeedge with one O(3)Li5Fe octahedra, edges with two equivalent O(6)Li5Fe octahedra, and  an edgeedge with one O(1)Li4Fe trigonal bipyramid. The corner-sharing octahedral tilt angles range from 20-22°. In the sixth O site, O(6) is bonded to one Li(1), one Li(2), one Li(6), one Li(7), one Li(8), and one Fe(2) atom to form OLi5Fe octahedra that share corners with two equivalent O(3)Li5Fe octahedra,  a cornercorner with one O(4)Li3Fe tetrahedra,  a cornercorner with one F(1)Li3Fe tetrahedra,  a cornercorner with one O(1)Li4Fe trigonal bipyramid, edges with two equivalent O(2)Li5Fe octahedra, edges with two equivalent O(5)Li5Fe octahedra, and  an edgeedge with one O(1)Li4Fe trigonal bipyramid. The corner-sharing octahedral tilt angles range from 7-19°. There are two inequivalent F sites. In the first F site, F(1) is bonded to one Li(4), one Li(5), one Li(6), and one Fe(1) atom to form FLi3Fe tetrahedra that share  a cornercorner with one O(2)Li5Fe octahedra,  a cornercorner with one O(6)Li5Fe octahedra, corners with three equivalent O(3)Li5Fe octahedra, corners with three equivalent O(5)Li5Fe octahedra,  a cornercorner with one O(1)Li4Fe trigonal bipyramid, and  an edgeedge with one O(4)Li3Fe tetrahedra. The corner-sharing octahedral tilt angles range from 57-69°. In the second F site, F(2) is bonded in a 5-coordinate geometry to one Li(1), one Li(2), one Li(6), one Li(8), and one Fe(2) atom. is represented by the CIF file [CIF]
data_Li4FeO3F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.829
_cell_length_b   5.282
_cell_length_c   5.357
_cell_angle_alpha   66.747
_cell_angle_beta   70.407
_cell_angle_gamma   83.304
_symmetry_Int_Tables_number   1
_cell_volume   191.737
_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  0.078  0.239  0.971  1.0
  Li  Li1  1  0.083  0.743  0.411  1.0
  Li  Li2  1  0.285  0.784  0.891  1.0
  Li  Li3  1  0.496  0.253  0.762  1.0
  Li  Li4  1  0.500  0.762  0.263  1.0
  Li  Li5  1  0.721  0.215  0.092  1.0
  Li  Li6  1  0.918  0.256  0.598  1.0
  Li  Li7  1  0.948  0.740  0.981  1.0
  Fe  Fe8  1  0.262  0.219  0.333  1.0
  Fe  Fe9  1  0.711  0.765  0.695  1.0
  O  O10  1  0.121  0.029  0.705  1.0
  O  O11  1  0.103  0.493  0.201  1.0
  O  O12  1  0.302  0.998  0.123  1.0
  O  O13  1  0.508  0.657  0.661  1.0
  O  O14  1  0.693  0.002  0.885  1.0
  O  O15  1  0.890  0.511  0.798  1.0
  F  F16  1  0.501  0.343  0.330  1.0
  F  F17  1  0.879  0.990  0.300  1.0
[/CIF]
.
The material described by Li4FeO3F is Aluminum carbonitride-derived structured and 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), one O(6), and one F(2) atom to form LiO4F square pyramids that share  a cornercorner with one Li(4)O3F tetrahedra,  a cornercorner with one Li(5)O3F tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one Fe(1)O3F tetrahedra, corners with two equivalent Fe(2)O3F tetrahedra,  an edgeedge with one Li(6)O2F2 tetrahedra,  an edgeedge with one Li(3)O4 tetrahedra, and  an edgeedge with one Fe(1)O3F tetrahedra. In the second Li site, Li(2) is bonded in a distorted see-saw-like geometry to one O(2), one O(3), one O(6), and one F(2) atom. In the third Li site, Li(3) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one Li(1)O4F square pyramid,  a cornercorner with one Fe(2)O3F tetrahedra, corners with two equivalent Li(4)O3F tetrahedra, corners with two equivalent Li(5)O3F tetrahedra, corners with three equivalent Fe(1)O3F tetrahedra, and  an edgeedge with one Li(1)O4F square pyramid. In the fourth Li site, Li(4) is bonded to one O(3), one O(4), one O(5), and one F(1) atom to form distorted LiO3F tetrahedra that share  a cornercorner with one Li(1)O4F square pyramid, corners with two equivalent Li(6)O2F2 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Fe(1)O3F tetrahedra, corners with two equivalent Fe(2)O3F tetrahedra, and edges with two equivalent Li(5)O3F tetrahedra. In the fifth Li site, Li(5) is bonded to one O(3), one O(4), one O(5), and one F(1) atom to form distorted LiO3F tetrahedra that share  a cornercorner with one Li(1)O4F square pyramid, corners with two equivalent Li(6)O2F2 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Fe(1)O3F tetrahedra, corners with two equivalent Fe(2)O3F tetrahedra, and edges with two equivalent Li(4)O3F tetrahedra. In the sixth Li site, Li(6) is bonded to one O(5), one O(6), one F(1), and one F(2) atom to form LiO2F2 tetrahedra that share  a cornercorner with one Fe(1)O3F tetrahedra, corners with two equivalent Li(4)O3F tetrahedra, corners with two equivalent Li(5)O3F tetrahedra, corners with three equivalent Fe(2)O3F tetrahedra, and  an edgeedge with one Li(1)O4F square pyramid. In the seventh Li site, Li(7) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(5), and one O(6) atom. In the eighth Li site, Li(8) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(5), one O(6), and one F(2) atom. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), one O(3), and one F(1) atom to form FeO3F tetrahedra that share  a cornercorner with one Li(1)O4F square pyramid,  a cornercorner with one Li(6)O2F2 tetrahedra, corners with two equivalent Li(4)O3F tetrahedra, corners with two equivalent Li(5)O3F tetrahedra, corners with three equivalent Li(3)O4 tetrahedra, and  an edgeedge with one Li(1)O4F square pyramid. In the second Fe site, Fe(2) is bonded to one O(4), one O(5), one O(6), and one F(2) atom to form distorted FeO3F tetrahedra that share corners with two equivalent Li(1)O4F square pyramids,  a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(4)O3F tetrahedra, corners with two equivalent Li(5)O3F tetrahedra, and corners with three equivalent Li(6)O2F2 tetrahedra. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(3), one Li(7), one Li(8), and one Fe(1) atom to form distorted OLi4Fe trigonal bipyramids that share  a cornercorner with one O(2)Li5Fe octahedra,  a cornercorner with one O(3)Li5Fe octahedra,  a cornercorner with one O(6)Li5Fe octahedra,  a cornercorner with one O(4)Li3Fe tetrahedra,  a cornercorner with one F(1)Li3Fe tetrahedra,  an edgeedge with one O(3)Li5Fe octahedra,  an edgeedge with one O(5)Li5Fe octahedra,  an edgeedge with one O(6)Li5Fe octahedra, and edges with two equivalent O(2)Li5Fe octahedra. The corner-sharing octahedral tilt angles range from 14-70°. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Li(3), one Li(7), one Li(8), and one Fe(1) atom to form OLi5Fe octahedra that share corners with two equivalent O(5)Li5Fe octahedra,  a cornercorner with one O(4)Li3Fe tetrahedra,  a cornercorner with one F(1)Li3Fe tetrahedra,  a cornercorner with one O(1)Li4Fe trigonal bipyramid, edges with two equivalent O(3)Li5Fe octahedra, edges with two equivalent O(6)Li5Fe octahedra, and edges with two equivalent O(1)Li4Fe trigonal bipyramids. The corner-sharing octahedral tilt angles range from 20-22°. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Li(3), one Li(4), one Li(5), and one Fe(1) atom to form OLi5Fe octahedra that share corners with two equivalent O(6)Li5Fe octahedra, corners with three equivalent O(4)Li3Fe tetrahedra, corners with three equivalent F(1)Li3Fe tetrahedra,  a cornercorner with one O(1)Li4Fe trigonal bipyramid,  an edgeedge with one O(5)Li5Fe octahedra, edges with two equivalent O(2)Li5Fe octahedra, and  an edgeedge with one O(1)Li4Fe trigonal bipyramid. The corner-sharing octahedral tilt angles range from 7-19°. In the fourth O site, O(4) is bonded to one Li(3), one Li(4), one Li(5), and one Fe(2) atom to form OLi3Fe tetrahedra that share  a cornercorner with one O(2)Li5Fe octahedra,  a cornercorner with one O(6)Li5Fe octahedra, corners with three equivalent O(3)Li5Fe octahedra, corners with three equivalent O(5)Li5Fe octahedra,  a cornercorner with one O(1)Li4Fe trigonal bipyramid, and  an edgeedge with one F(1)Li3Fe tetrahedra. The corner-sharing octahedral tilt angles range from 54-63°. In the fifth O site, O(5) is bonded to one Li(4), one Li(5), one Li(6), one Li(7), one Li(8), and one Fe(2) atom to form distorted OLi5Fe octahedra that share corners with two equivalent O(2)Li5Fe octahedra, corners with three equivalent O(4)Li3Fe tetrahedra, corners with three equivalent F(1)Li3Fe tetrahedra,  an edgeedge with one O(3)Li5Fe octahedra, edges with two equivalent O(6)Li5Fe octahedra, and  an edgeedge with one O(1)Li4Fe trigonal bipyramid. The corner-sharing octahedral tilt angles range from 20-22°. In the sixth O site, O(6) is bonded to one Li(1), one Li(2), one Li(6), one Li(7), one Li(8), and one Fe(2) atom to form OLi5Fe octahedra that share corners with two equivalent O(3)Li5Fe octahedra,  a cornercorner with one O(4)Li3Fe tetrahedra,  a cornercorner with one F(1)Li3Fe tetrahedra,  a cornercorner with one O(1)Li4Fe trigonal bipyramid, edges with two equivalent O(2)Li5Fe octahedra, edges with two equivalent O(5)Li5Fe octahedra, and  an edgeedge with one O(1)Li4Fe trigonal bipyramid. The corner-sharing octahedral tilt angles range from 7-19°. There are two inequivalent F sites. In the first F site, F(1) is bonded to one Li(4), one Li(5), one Li(6), and one Fe(1) atom to form FLi3Fe tetrahedra that share  a cornercorner with one O(2)Li5Fe octahedra,  a cornercorner with one O(6)Li5Fe octahedra, corners with three equivalent O(3)Li5Fe octahedra, corners with three equivalent O(5)Li5Fe octahedra,  a cornercorner with one O(1)Li4Fe trigonal bipyramid, and  an edgeedge with one O(4)Li3Fe tetrahedra. The corner-sharing octahedral tilt angles range from 57-69°. In the second F site, F(2) is bonded in a 5-coordinate geometry to one Li(1), one Li(2), one Li(6), one Li(8), and one Fe(2) atom. is represented by the CIF file [CIF]
data_Li4FeO3F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.829
_cell_length_b   5.282
_cell_length_c   5.357
_cell_angle_alpha   66.747
_cell_angle_beta   70.407
_cell_angle_gamma   83.304
_symmetry_Int_Tables_number   1
_cell_volume   191.737
_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  0.078  0.239  0.971  1.0
  Li  Li1  1  0.083  0.743  0.411  1.0
  Li  Li2  1  0.285  0.784  0.891  1.0
  Li  Li3  1  0.496  0.253  0.762  1.0
  Li  Li4  1  0.500  0.762  0.263  1.0
  Li  Li5  1  0.721  0.215  0.092  1.0
  Li  Li6  1  0.918  0.256  0.598  1.0
  Li  Li7  1  0.948  0.740  0.981  1.0
  Fe  Fe8  1  0.262  0.219  0.333  1.0
  Fe  Fe9  1  0.711  0.765  0.695  1.0
  O  O10  1  0.121  0.029  0.705  1.0
  O  O11  1  0.103  0.493  0.201  1.0
  O  O12  1  0.302  0.998  0.123  1.0
  O  O13  1  0.508  0.657  0.661  1.0
  O  O14  1  0.693  0.002  0.885  1.0
  O  O15  1  0.890  0.511  0.798  1.0
  F  F16  1  0.501  0.343  0.330  1.0
  F  F17  1  0.879  0.990  0.300  1.0
[/CIF]
.