The material described by LiFe7(O3F5)2 is Hydrophilite-derived structured and crystallizes in the monoclinic P2 space group. Li(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form LiF6 octahedra that share corners with two equivalent Fe(5)O2F4 octahedra, corners with two equivalent Fe(6)O2F4 octahedra, corners with four equivalent Fe(2)O2F4 octahedra, and edges with two equivalent Fe(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 46-57°. There are seven inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent F(1), and two equivalent F(2) atoms to form FeO2F4 octahedra that share corners with two equivalent Fe(2)O2F4 octahedra, corners with two equivalent Fe(4)O4F2 octahedra, corners with four equivalent Fe(5)O2F4 octahedra, and edges with two equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 44-55°. In the second Fe site, Fe(2) is bonded to two equivalent O(2), two equivalent F(1), and two equivalent F(3) atoms to form FeO2F4 octahedra that share corners with two equivalent Fe(1)O2F4 octahedra, corners with two equivalent Fe(3)O4F2 octahedra, corners with four equivalent Li(1)F6 octahedra, and edges with two equivalent Fe(6)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 44-57°. In the third Fe site, Fe(3) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent F(4) atoms to form FeO4F2 octahedra that share corners with two equivalent Fe(2)O2F4 octahedra, corners with two equivalent Fe(4)O4F2 octahedra, corners with four equivalent Fe(6)O2F4 octahedra, and edges with two equivalent Fe(7)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 48-56°. In the fourth Fe site, Fe(4) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent F(5) atoms to form FeO4F2 octahedra that share corners with two equivalent Fe(1)O2F4 octahedra, corners with two equivalent Fe(3)O4F2 octahedra, corners with four equivalent Fe(7)O2F4 octahedra, and edges with two equivalent Fe(5)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 48-56°. In the fifth Fe site, Fe(5) is bonded to two equivalent O(1), two equivalent F(2), and two equivalent F(5) atoms to form FeO2F4 octahedra that share corners with two equivalent Li(1)F6 octahedra, corners with two equivalent Fe(7)O2F4 octahedra, corners with four equivalent Fe(1)O2F4 octahedra, and edges with two equivalent Fe(4)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 49-53°. In the sixth Fe site, Fe(6) is bonded to two equivalent O(2), two equivalent F(3), and two equivalent F(4) atoms to form FeO2F4 octahedra that share corners with two equivalent Li(1)F6 octahedra, corners with two equivalent Fe(7)O2F4 octahedra, corners with four equivalent Fe(3)O4F2 octahedra, and edges with two equivalent Fe(2)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 48-53°. In the seventh Fe site, Fe(7) is bonded to two equivalent O(3), two equivalent F(4), and two equivalent F(5) atoms to form FeO2F4 octahedra that share corners with two equivalent Fe(5)O2F4 octahedra, corners with two equivalent Fe(6)O2F4 octahedra, corners with four equivalent Fe(4)O4F2 octahedra, and edges with two equivalent Fe(3)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 48-54°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Fe(1), one Fe(4), and one Fe(5) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Fe(2), one Fe(3), and one Fe(6) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Fe(3), one Fe(4), and one Fe(7) atom. There are five inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one Fe(2) atom. In the second F site, F(2) is bonded in a trigonal planar geometry to one Li(1), one Fe(1), and one Fe(5) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(2), and one Fe(6) atom. In the fourth F site, F(4) is bonded in a trigonal planar geometry to one Fe(3), one Fe(6), and one Fe(7) atom. In the fifth F site, F(5) is bonded in a distorted trigonal planar geometry to one Fe(4), one Fe(5), and one Fe(7) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiFe7(O3F5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.361
_cell_length_b   4.597
_cell_length_c   5.120
_cell_angle_alpha   89.265
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   267.381
_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
  Li  Li0  1  0.328  0.500  0.000  1.0
  Fe  Fe1  1  0.161  0.500  0.500  1.0
  Fe  Fe2  1  0.435  0.000  0.500  1.0
  Fe  Fe3  1  0.674  0.500  0.500  1.0
  Fe  Fe4  1  0.920  0.000  0.500  1.0
  Fe  Fe5  1  0.086  0.000  0.000  1.0
  Fe  Fe6  1  0.568  0.000  0.000  1.0
  Fe  Fe7  1  0.826  0.500  0.000  1.0
  O  O8  1  0.059  0.221  0.678  1.0
  O  O9  1  0.559  0.232  0.682  1.0
  O  O10  1  0.809  0.281  0.685  1.0
  O  O11  1  0.059  0.779  0.322  1.0
  O  O12  1  0.559  0.768  0.318  1.0
  O  O13  1  0.809  0.719  0.315  1.0
  F  F14  1  0.306  0.259  0.650  1.0
  F  F15  1  0.306  0.741  0.350  1.0
  F  F16  1  0.192  0.275  0.169  1.0
  F  F17  1  0.439  0.235  0.173  1.0
  F  F18  1  0.691  0.265  0.171  1.0
  F  F19  1  0.944  0.236  0.166  1.0
  F  F20  1  0.192  0.725  0.831  1.0
  F  F21  1  0.439  0.765  0.827  1.0
  F  F22  1  0.691  0.735  0.829  1.0
  F  F23  1  0.944  0.764  0.834  1.0
[/CIF]
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The material described by LiFe7(O3F5)2 is Hydrophilite-derived structured and crystallizes in the monoclinic P2 space group. Li(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form LiF6 octahedra that share corners with two equivalent Fe(5)O2F4 octahedra, corners with two equivalent Fe(6)O2F4 octahedra, corners with four equivalent Fe(2)O2F4 octahedra, and edges with two equivalent Fe(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 46-57°. There are seven inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent F(1), and two equivalent F(2) atoms to form FeO2F4 octahedra that share corners with two equivalent Fe(2)O2F4 octahedra, corners with two equivalent Fe(4)O4F2 octahedra, corners with four equivalent Fe(5)O2F4 octahedra, and edges with two equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 44-55°. In the second Fe site, Fe(2) is bonded to two equivalent O(2), two equivalent F(1), and two equivalent F(3) atoms to form FeO2F4 octahedra that share corners with two equivalent Fe(1)O2F4 octahedra, corners with two equivalent Fe(3)O4F2 octahedra, corners with four equivalent Li(1)F6 octahedra, and edges with two equivalent Fe(6)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 44-57°. In the third Fe site, Fe(3) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent F(4) atoms to form FeO4F2 octahedra that share corners with two equivalent Fe(2)O2F4 octahedra, corners with two equivalent Fe(4)O4F2 octahedra, corners with four equivalent Fe(6)O2F4 octahedra, and edges with two equivalent Fe(7)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 48-56°. In the fourth Fe site, Fe(4) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent F(5) atoms to form FeO4F2 octahedra that share corners with two equivalent Fe(1)O2F4 octahedra, corners with two equivalent Fe(3)O4F2 octahedra, corners with four equivalent Fe(7)O2F4 octahedra, and edges with two equivalent Fe(5)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 48-56°. In the fifth Fe site, Fe(5) is bonded to two equivalent O(1), two equivalent F(2), and two equivalent F(5) atoms to form FeO2F4 octahedra that share corners with two equivalent Li(1)F6 octahedra, corners with two equivalent Fe(7)O2F4 octahedra, corners with four equivalent Fe(1)O2F4 octahedra, and edges with two equivalent Fe(4)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 49-53°. In the sixth Fe site, Fe(6) is bonded to two equivalent O(2), two equivalent F(3), and two equivalent F(4) atoms to form FeO2F4 octahedra that share corners with two equivalent Li(1)F6 octahedra, corners with two equivalent Fe(7)O2F4 octahedra, corners with four equivalent Fe(3)O4F2 octahedra, and edges with two equivalent Fe(2)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 48-53°. In the seventh Fe site, Fe(7) is bonded to two equivalent O(3), two equivalent F(4), and two equivalent F(5) atoms to form FeO2F4 octahedra that share corners with two equivalent Fe(5)O2F4 octahedra, corners with two equivalent Fe(6)O2F4 octahedra, corners with four equivalent Fe(4)O4F2 octahedra, and edges with two equivalent Fe(3)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 48-54°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Fe(1), one Fe(4), and one Fe(5) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Fe(2), one Fe(3), and one Fe(6) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Fe(3), one Fe(4), and one Fe(7) atom. There are five inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one Fe(2) atom. In the second F site, F(2) is bonded in a trigonal planar geometry to one Li(1), one Fe(1), and one Fe(5) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(2), and one Fe(6) atom. In the fourth F site, F(4) is bonded in a trigonal planar geometry to one Fe(3), one Fe(6), and one Fe(7) atom. In the fifth F site, F(5) is bonded in a distorted trigonal planar geometry to one Fe(4), one Fe(5), and one Fe(7) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiFe7(O3F5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.361
_cell_length_b   4.597
_cell_length_c   5.120
_cell_angle_alpha   89.265
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   267.381
_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
  Li  Li0  1  0.328  0.500  0.000  1.0
  Fe  Fe1  1  0.161  0.500  0.500  1.0
  Fe  Fe2  1  0.435  0.000  0.500  1.0
  Fe  Fe3  1  0.674  0.500  0.500  1.0
  Fe  Fe4  1  0.920  0.000  0.500  1.0
  Fe  Fe5  1  0.086  0.000  0.000  1.0
  Fe  Fe6  1  0.568  0.000  0.000  1.0
  Fe  Fe7  1  0.826  0.500  0.000  1.0
  O  O8  1  0.059  0.221  0.678  1.0
  O  O9  1  0.559  0.232  0.682  1.0
  O  O10  1  0.809  0.281  0.685  1.0
  O  O11  1  0.059  0.779  0.322  1.0
  O  O12  1  0.559  0.768  0.318  1.0
  O  O13  1  0.809  0.719  0.315  1.0
  F  F14  1  0.306  0.259  0.650  1.0
  F  F15  1  0.306  0.741  0.350  1.0
  F  F16  1  0.192  0.275  0.169  1.0
  F  F17  1  0.439  0.235  0.173  1.0
  F  F18  1  0.691  0.265  0.171  1.0
  F  F19  1  0.944  0.236  0.166  1.0
  F  F20  1  0.192  0.725  0.831  1.0
  F  F21  1  0.439  0.765  0.827  1.0
  F  F22  1  0.691  0.735  0.829  1.0
  F  F23  1  0.944  0.764  0.834  1.0
[/CIF]
.