The material described by Li6FeO4F crystallizes in the monoclinic P2_1 space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one O(4), and one F(1) atom. In the second Li site, Li(2) is bonded to one O(1), one O(2), one O(3), one O(4), and one F(1) atom to form a mixture of distorted corner and edge-sharing LiO4F trigonal bipyramids. In the third Li site, Li(3) is bonded to one O(1), one O(2), one O(3), and one F(1) atom to form LiO3F tetrahedra that share corners with two equivalent Li(2)O4F trigonal bipyramids, edges with two equivalent Li(4)O3F tetrahedra, and  an edgeedge with one Li(2)O4F trigonal bipyramid. In the fourth Li site, Li(4) is bonded to one O(1), one O(2), one O(3), and one F(1) atom to form distorted LiO3F tetrahedra that share corners with two equivalent Li(2)O4F trigonal bipyramids, edges with two equivalent Li(3)O3F tetrahedra, and  an edgeedge with one Li(2)O4F trigonal bipyramid. In the fifth Li site, Li(5) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(3), and one O(4) atom. In the sixth Li site, Li(6) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one O(4), and one F(1) atom. Fe(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one O(4), and one F(1) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Li(3), one Li(4), one Li(5), one Li(6), and one Fe(1) atom to form a mixture of distorted corner and edge-sharing OLi6Fe pentagonal bipyramids. In the second O site, O(2) is bonded in a 7-coordinate geometry to one Li(1), one Li(2), one Li(3), one Li(4), one Li(5), one Li(6), and one Fe(1) atom. In the third O site, O(3) is bonded in a 7-coordinate geometry to one Li(1), one Li(2), one Li(3), one Li(4), one Li(5), one Li(6), and one Fe(1) atom. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Li(5), one Li(6), and one Fe(1) atom to form a mixture of distorted corner and edge-sharing OLi4Fe trigonal bipyramids. F(1) is bonded in a 6-coordinate geometry to one Li(1), one Li(2), one Li(3), one Li(4), one Li(6), and one Fe(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li6FeO4F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.602
_cell_length_b   5.006
_cell_length_c   5.305
_cell_angle_alpha   63.114
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   227.411
_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  0.255  0.421  0.398  1.0
  Li  Li1  1  0.756  0.199  0.380  1.0
  Li  Li2  1  0.999  0.743  0.480  1.0
  Li  Li3  1  0.493  0.775  0.435  1.0
  Li  Li4  1  0.993  0.225  0.565  1.0
  Li  Li5  1  0.499  0.257  0.520  1.0
  Li  Li6  1  0.755  0.579  0.602  1.0
  Li  Li7  1  0.256  0.801  0.620  1.0
  Li  Li8  1  0.554  0.278  0.022  1.0
  Li  Li9  1  0.938  0.334  0.007  1.0
  Li  Li10  1  0.054  0.722  0.978  1.0
  Li  Li11  1  0.438  0.666  0.993  1.0
  Fe  Fe12  1  0.262  0.185  0.989  1.0
  Fe  Fe13  1  0.762  0.815  0.011  1.0
  O  O14  1  0.901  0.560  0.282  1.0
  O  O15  1  0.606  0.585  0.247  1.0
  O  O16  1  0.380  0.141  0.302  1.0
  O  O17  1  0.880  0.859  0.698  1.0
  O  O18  1  0.401  0.440  0.718  1.0
  O  O19  1  0.106  0.415  0.753  1.0
  O  O20  1  0.750  0.207  0.989  1.0
  O  O21  1  0.250  0.793  0.011  1.0
  F  F22  1  0.106  0.101  0.343  1.0
  F  F23  1  0.606  0.899  0.657  1.0
[/CIF]
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The material described by Li6FeO4F crystallizes in the monoclinic P2_1 space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one O(4), and one F(1) atom. In the second Li site, Li(2) is bonded to one O(1), one O(2), one O(3), one O(4), and one F(1) atom to form a mixture of distorted corner and edge-sharing LiO4F trigonal bipyramids. In the third Li site, Li(3) is bonded to one O(1), one O(2), one O(3), and one F(1) atom to form LiO3F tetrahedra that share corners with two equivalent Li(2)O4F trigonal bipyramids, edges with two equivalent Li(4)O3F tetrahedra, and  an edgeedge with one Li(2)O4F trigonal bipyramid. In the fourth Li site, Li(4) is bonded to one O(1), one O(2), one O(3), and one F(1) atom to form distorted LiO3F tetrahedra that share corners with two equivalent Li(2)O4F trigonal bipyramids, edges with two equivalent Li(3)O3F tetrahedra, and  an edgeedge with one Li(2)O4F trigonal bipyramid. In the fifth Li site, Li(5) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(3), and one O(4) atom. In the sixth Li site, Li(6) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one O(4), and one F(1) atom. Fe(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one O(4), and one F(1) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Li(3), one Li(4), one Li(5), one Li(6), and one Fe(1) atom to form a mixture of distorted corner and edge-sharing OLi6Fe pentagonal bipyramids. In the second O site, O(2) is bonded in a 7-coordinate geometry to one Li(1), one Li(2), one Li(3), one Li(4), one Li(5), one Li(6), and one Fe(1) atom. In the third O site, O(3) is bonded in a 7-coordinate geometry to one Li(1), one Li(2), one Li(3), one Li(4), one Li(5), one Li(6), and one Fe(1) atom. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Li(5), one Li(6), and one Fe(1) atom to form a mixture of distorted corner and edge-sharing OLi4Fe trigonal bipyramids. F(1) is bonded in a 6-coordinate geometry to one Li(1), one Li(2), one Li(3), one Li(4), one Li(6), and one Fe(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li6FeO4F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.602
_cell_length_b   5.006
_cell_length_c   5.305
_cell_angle_alpha   63.114
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   227.411
_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  0.255  0.421  0.398  1.0
  Li  Li1  1  0.756  0.199  0.380  1.0
  Li  Li2  1  0.999  0.743  0.480  1.0
  Li  Li3  1  0.493  0.775  0.435  1.0
  Li  Li4  1  0.993  0.225  0.565  1.0
  Li  Li5  1  0.499  0.257  0.520  1.0
  Li  Li6  1  0.755  0.579  0.602  1.0
  Li  Li7  1  0.256  0.801  0.620  1.0
  Li  Li8  1  0.554  0.278  0.022  1.0
  Li  Li9  1  0.938  0.334  0.007  1.0
  Li  Li10  1  0.054  0.722  0.978  1.0
  Li  Li11  1  0.438  0.666  0.993  1.0
  Fe  Fe12  1  0.262  0.185  0.989  1.0
  Fe  Fe13  1  0.762  0.815  0.011  1.0
  O  O14  1  0.901  0.560  0.282  1.0
  O  O15  1  0.606  0.585  0.247  1.0
  O  O16  1  0.380  0.141  0.302  1.0
  O  O17  1  0.880  0.859  0.698  1.0
  O  O18  1  0.401  0.440  0.718  1.0
  O  O19  1  0.106  0.415  0.753  1.0
  O  O20  1  0.750  0.207  0.989  1.0
  O  O21  1  0.250  0.793  0.011  1.0
  F  F22  1  0.106  0.101  0.343  1.0
  F  F23  1  0.606  0.899  0.657  1.0
[/CIF]
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