The material structure described by Li6Fe(OF)3 crystallizes in the monoclinic Pm space group. There are twelve inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(3), one F(1), and one F(3) atom to form a mixture of distorted corner and edge-sharing LiO2F2 trigonal pyramids. In the second Li site, Li(2) is bonded to one O(2), one O(4), one F(2), and one F(4) atom to form a mixture of distorted corner and edge-sharing LiO2F2 trigonal pyramids. In the third Li site, Li(1) is bonded to one O(1), one O(3), one F(1), and one F(3) atom to form a mixture of distorted corner and edge-sharing LiO2F2 trigonal pyramids. In the fourth Li site, Li(2) is bonded to one O(2), one O(4), one F(2), and one F(4) atom to form a mixture of distorted corner and edge-sharing LiO2F2 trigonal pyramids. In the fifth Li site, Li(3) is bonded to one O(2), one O(3), one F(1), and one F(2) atom to form a mixture of distorted corner and edge-sharing LiO2F2 trigonal pyramids. In the sixth Li site, Li(4) is bonded to one O(1), one O(4), one F(1), and one F(2) atom to form a mixture of distorted corner and edge-sharing LiO2F2 trigonal pyramids. In the seventh Li site, Li(3) is bonded to one O(2), one O(3), one F(1), and one F(2) atom to form a mixture of distorted corner and edge-sharing LiO2F2 trigonal pyramids. In the eighth Li site, Li(4) is bonded to one O(1), one O(4), one F(1), and one F(2) atom to form a mixture of distorted corner and edge-sharing LiO2F2 trigonal pyramids. In the ninth Li site, Li(5) is bonded to one O(3), one O(4), one F(2), and one F(3) atom to form a mixture of distorted corner and edge-sharing LiO2F2 trigonal pyramids. In the tenth Li site, Li(6) is bonded to one O(3), one O(4), one F(1), and one F(4) atom to form a mixture of distorted corner and edge-sharing LiO2F2 trigonal pyramids. In the eleventh Li site, Li(5) is bonded to one O(3), one O(4), one F(2), and one F(3) atom to form a mixture of distorted corner and edge-sharing LiO2F2 trigonal pyramids. In the twelfth Li site, Li(6) is bonded to one O(3), one O(4), one F(1), and one F(4) atom to form a mixture of distorted corner and edge-sharing LiO2F2 trigonal pyramids. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 6-coordinate geometry to one O(1); two O(4,4); one F(3); and two F(2,2) atoms. In the second Fe site, Fe(2) is bonded in a 6-coordinate geometry to one O(2), two equivalent O(3), one F(4), and two equivalent F(1) atoms. In the third Fe site, Fe(2) is bonded in a 6-coordinate geometry to one O(2), two equivalent O(3), one F(4), and two equivalent F(1) atoms. There are seven inequivalent O sites. In the first O site, O(1) is bonded to two Li(1,1); two Li(4,4); and one Fe(1) atom to form distorted corner-sharing OLi4Fe trigonal bipyramids. In the second O site, O(2) is bonded to two equivalent Li(2), two equivalent Li(3), and one Fe(2) atom to form distorted corner-sharing OLi4Fe trigonal bipyramids. In the third O site, O(2) is bonded to two equivalent Li(2), two equivalent Li(3), and one Fe(2) atom to form distorted corner-sharing OLi4Fe trigonal bipyramids. In the fourth O site, O(3) is bonded to one Li(1), one Li(3), one Li(5), one Li(6), and one Fe(2) atom to form distorted corner-sharing OLi4Fe trigonal bipyramids. In the fifth O site, O(4) is bonded to one Li(2), one Li(4), one Li(5), one Li(6), and one Fe(1) atom to form distorted corner-sharing OLi4Fe trigonal bipyramids. In the sixth O site, O(3) is bonded to one Li(1), one Li(3), one Li(5), one Li(6), and one Fe(2) atom to form distorted corner-sharing OLi4Fe trigonal bipyramids. In the seventh O site, O(4) is bonded to one Li(2), one Li(4), one Li(5), one Li(6), and one Fe(1) atom to form distorted corner-sharing OLi4Fe trigonal bipyramids. There are seven inequivalent F sites. In the first F site, F(1) is bonded in a 5-coordinate geometry to one Li(1), one Li(3), one Li(4), one Li(6), and one Fe(2) atom. In the second F site, F(2) is bonded in a 5-coordinate geometry to one Li(2), one Li(3), one Li(4), one Li(5), and one Fe(1) atom. In the third F site, F(1) is bonded in a 5-coordinate geometry to one Li(1), one Li(3), one Li(4), one Li(6), and one Fe(2) atom. In the fourth F site, F(2) is bonded in a 5-coordinate geometry to one Li(2), one Li(3), one Li(4), one Li(5), and one Fe(1) atom. In the fifth F site, F(3) is bonded in a 5-coordinate geometry to two Li(1,1); two Li(5,5); and one Fe(1) atom. In the sixth F site, F(4) is bonded in a 5-coordinate geometry to two equivalent Li(2), two equivalent Li(6), and one Fe(2) atom. In the seventh F site, F(4) is bonded in a 5-coordinate geometry to two equivalent Li(2), two equivalent Li(6), and one Fe(2) atom. is represented by the CIF card [CIF]
data_Li6Fe(OF)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.395
_cell_length_b   5.394
_cell_length_c   5.395
_cell_angle_alpha   100.176
_cell_angle_beta   100.183
_cell_angle_gamma   100.164
_symmetry_Int_Tables_number   1
_cell_volume   148.566
_cell_formula_units_Z   1
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  0.895  0.283  0.283  1.0
  F  F1  1  0.283  0.895  0.283  1.0
  F  F2  1  0.284  0.284  0.895  1.0
  Fe  Fe3  1  0.937  0.937  0.937  1.0
  Li  Li4  1  0.662  0.360  0.996  1.0
  Li  Li5  1  0.360  0.662  0.996  1.0
  Li  Li6  1  0.662  0.995  0.360  1.0
  Li  Li7  1  0.360  0.996  0.662  1.0
  Li  Li8  1  0.996  0.662  0.360  1.0
  Li  Li9  1  0.996  0.360  0.662  1.0
  O  O10  1  0.731  0.731  0.103  1.0
  O  O11  1  0.731  0.104  0.731  1.0
  O  O12  1  0.104  0.731  0.731  1.0
[/CIF]
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The material structure described by Li6Fe(OF)3 crystallizes in the monoclinic Pm space group. There are twelve inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(3), one F(1), and one F(3) atom to form a mixture of distorted corner and edge-sharing LiO2F2 trigonal pyramids. In the second Li site, Li(2) is bonded to one O(2), one O(4), one F(2), and one F(4) atom to form a mixture of distorted corner and edge-sharing LiO2F2 trigonal pyramids. In the third Li site, Li(1) is bonded to one O(1), one O(3), one F(1), and one F(3) atom to form a mixture of distorted corner and edge-sharing LiO2F2 trigonal pyramids. In the fourth Li site, Li(2) is bonded to one O(2), one O(4), one F(2), and one F(4) atom to form a mixture of distorted corner and edge-sharing LiO2F2 trigonal pyramids. In the fifth Li site, Li(3) is bonded to one O(2), one O(3), one F(1), and one F(2) atom to form a mixture of distorted corner and edge-sharing LiO2F2 trigonal pyramids. In the sixth Li site, Li(4) is bonded to one O(1), one O(4), one F(1), and one F(2) atom to form a mixture of distorted corner and edge-sharing LiO2F2 trigonal pyramids. In the seventh Li site, Li(3) is bonded to one O(2), one O(3), one F(1), and one F(2) atom to form a mixture of distorted corner and edge-sharing LiO2F2 trigonal pyramids. In the eighth Li site, Li(4) is bonded to one O(1), one O(4), one F(1), and one F(2) atom to form a mixture of distorted corner and edge-sharing LiO2F2 trigonal pyramids. In the ninth Li site, Li(5) is bonded to one O(3), one O(4), one F(2), and one F(3) atom to form a mixture of distorted corner and edge-sharing LiO2F2 trigonal pyramids. In the tenth Li site, Li(6) is bonded to one O(3), one O(4), one F(1), and one F(4) atom to form a mixture of distorted corner and edge-sharing LiO2F2 trigonal pyramids. In the eleventh Li site, Li(5) is bonded to one O(3), one O(4), one F(2), and one F(3) atom to form a mixture of distorted corner and edge-sharing LiO2F2 trigonal pyramids. In the twelfth Li site, Li(6) is bonded to one O(3), one O(4), one F(1), and one F(4) atom to form a mixture of distorted corner and edge-sharing LiO2F2 trigonal pyramids. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 6-coordinate geometry to one O(1); two O(4,4); one F(3); and two F(2,2) atoms. In the second Fe site, Fe(2) is bonded in a 6-coordinate geometry to one O(2), two equivalent O(3), one F(4), and two equivalent F(1) atoms. In the third Fe site, Fe(2) is bonded in a 6-coordinate geometry to one O(2), two equivalent O(3), one F(4), and two equivalent F(1) atoms. There are seven inequivalent O sites. In the first O site, O(1) is bonded to two Li(1,1); two Li(4,4); and one Fe(1) atom to form distorted corner-sharing OLi4Fe trigonal bipyramids. In the second O site, O(2) is bonded to two equivalent Li(2), two equivalent Li(3), and one Fe(2) atom to form distorted corner-sharing OLi4Fe trigonal bipyramids. In the third O site, O(2) is bonded to two equivalent Li(2), two equivalent Li(3), and one Fe(2) atom to form distorted corner-sharing OLi4Fe trigonal bipyramids. In the fourth O site, O(3) is bonded to one Li(1), one Li(3), one Li(5), one Li(6), and one Fe(2) atom to form distorted corner-sharing OLi4Fe trigonal bipyramids. In the fifth O site, O(4) is bonded to one Li(2), one Li(4), one Li(5), one Li(6), and one Fe(1) atom to form distorted corner-sharing OLi4Fe trigonal bipyramids. In the sixth O site, O(3) is bonded to one Li(1), one Li(3), one Li(5), one Li(6), and one Fe(2) atom to form distorted corner-sharing OLi4Fe trigonal bipyramids. In the seventh O site, O(4) is bonded to one Li(2), one Li(4), one Li(5), one Li(6), and one Fe(1) atom to form distorted corner-sharing OLi4Fe trigonal bipyramids. There are seven inequivalent F sites. In the first F site, F(1) is bonded in a 5-coordinate geometry to one Li(1), one Li(3), one Li(4), one Li(6), and one Fe(2) atom. In the second F site, F(2) is bonded in a 5-coordinate geometry to one Li(2), one Li(3), one Li(4), one Li(5), and one Fe(1) atom. In the third F site, F(1) is bonded in a 5-coordinate geometry to one Li(1), one Li(3), one Li(4), one Li(6), and one Fe(2) atom. In the fourth F site, F(2) is bonded in a 5-coordinate geometry to one Li(2), one Li(3), one Li(4), one Li(5), and one Fe(1) atom. In the fifth F site, F(3) is bonded in a 5-coordinate geometry to two Li(1,1); two Li(5,5); and one Fe(1) atom. In the sixth F site, F(4) is bonded in a 5-coordinate geometry to two equivalent Li(2), two equivalent Li(6), and one Fe(2) atom. In the seventh F site, F(4) is bonded in a 5-coordinate geometry to two equivalent Li(2), two equivalent Li(6), and one Fe(2) atom. is represented by the CIF card [CIF]
data_Li6Fe(OF)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.395
_cell_length_b   5.394
_cell_length_c   5.395
_cell_angle_alpha   100.176
_cell_angle_beta   100.183
_cell_angle_gamma   100.164
_symmetry_Int_Tables_number   1
_cell_volume   148.566
_cell_formula_units_Z   1
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  0.895  0.283  0.283  1.0
  F  F1  1  0.283  0.895  0.283  1.0
  F  F2  1  0.284  0.284  0.895  1.0
  Fe  Fe3  1  0.937  0.937  0.937  1.0
  Li  Li4  1  0.662  0.360  0.996  1.0
  Li  Li5  1  0.360  0.662  0.996  1.0
  Li  Li6  1  0.662  0.995  0.360  1.0
  Li  Li7  1  0.360  0.996  0.662  1.0
  Li  Li8  1  0.996  0.662  0.360  1.0
  Li  Li9  1  0.996  0.360  0.662  1.0
  O  O10  1  0.731  0.731  0.103  1.0
  O  O11  1  0.731  0.104  0.731  1.0
  O  O12  1  0.104  0.731  0.731  1.0
[/CIF]
.