The compound described by LiFe(Se2O5)2 crystallizes in the orthorhombic Pnc2 space group. Li(1) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(6) atoms to form LiO6 octahedra that share edges with two equivalent Fe(1)O6 octahedra. Fe(1) is bonded to two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms to form FeO6 octahedra that share edges with two equivalent Li(1)O6 octahedra. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a distorted trigonal non-coplanar geometry to one O(1), one O(3), and one O(4) atom. In the second Se site, Se(2) is bonded in a 3-coordinate geometry to one O(2), one O(5), and one O(6) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to two equivalent Se(1) atoms. In the second O site, O(2) is bonded in a bent 120 degrees geometry to two equivalent Se(2) atoms. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Li(1) and one Se(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one Se(1) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Fe(1) and one Se(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Fe(1), and one Se(2) atom. is represented by the CIF file [CIF]
data_LiFe(Se2O5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.096
_cell_length_b   6.927
_cell_length_c   10.496
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   89.999
_symmetry_Int_Tables_number   1
_cell_volume   443.196
_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
  Fe  Fe0  1  1.000  0.500  0.402  1.0
  Fe  Fe1  1  1.000  0.000  0.902  1.0
  Li  Li2  1  0.500  0.500  0.278  1.0
  Li  Li3  1  0.500  0.000  0.778  1.0
  O  O4  1  0.500  0.500  0.908  1.0
  O  O5  1  0.500  0.000  0.408  1.0
  O  O6  1  1.000  0.000  0.272  1.0
  O  O7  1  0.000  0.500  0.772  1.0
  O  O8  1  0.418  0.705  0.131  1.0
  O  O9  1  0.582  0.295  0.131  1.0
  O  O10  1  0.582  0.205  0.631  1.0
  O  O11  1  0.418  0.795  0.631  1.0
  O  O12  1  0.279  0.839  0.905  1.0
  O  O13  1  0.721  0.161  0.905  1.0
  O  O14  1  0.721  0.339  0.405  1.0
  O  O15  1  0.279  0.661  0.405  1.0
  O  O16  1  0.902  0.814  0.046  1.0
  O  O17  1  0.098  0.186  0.046  1.0
  O  O18  1  0.098  0.314  0.546  1.0
  O  O19  1  0.902  0.686  0.546  1.0
  O  O20  1  0.816  0.648  0.270  1.0
  O  O21  1  0.184  0.352  0.270  1.0
  O  O22  1  0.184  0.148  0.770  1.0
  O  O23  1  0.816  0.852  0.770  1.0
  Se  Se24  1  0.282  0.634  0.000  1.0
  Se  Se25  1  0.718  0.366  0.000  1.0
  Se  Se26  1  0.718  0.134  0.500  1.0
  Se  Se27  1  0.282  0.866  0.500  1.0
  Se  Se28  1  0.779  0.861  0.190  1.0
  Se  Se29  1  0.221  0.139  0.190  1.0
  Se  Se30  1  0.221  0.361  0.690  1.0
  Se  Se31  1  0.779  0.639  0.690  1.0
[/CIF]
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The compound described by LiFe(Se2O5)2 crystallizes in the orthorhombic Pnc2 space group. Li(1) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(6) atoms to form LiO6 octahedra that share edges with two equivalent Fe(1)O6 octahedra. Fe(1) is bonded to two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms to form FeO6 octahedra that share edges with two equivalent Li(1)O6 octahedra. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a distorted trigonal non-coplanar geometry to one O(1), one O(3), and one O(4) atom. In the second Se site, Se(2) is bonded in a 3-coordinate geometry to one O(2), one O(5), and one O(6) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to two equivalent Se(1) atoms. In the second O site, O(2) is bonded in a bent 120 degrees geometry to two equivalent Se(2) atoms. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Li(1) and one Se(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one Se(1) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Fe(1) and one Se(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Fe(1), and one Se(2) atom. is represented by the CIF file [CIF]
data_LiFe(Se2O5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.096
_cell_length_b   6.927
_cell_length_c   10.496
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   89.999
_symmetry_Int_Tables_number   1
_cell_volume   443.196
_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
  Fe  Fe0  1  1.000  0.500  0.402  1.0
  Fe  Fe1  1  1.000  0.000  0.902  1.0
  Li  Li2  1  0.500  0.500  0.278  1.0
  Li  Li3  1  0.500  0.000  0.778  1.0
  O  O4  1  0.500  0.500  0.908  1.0
  O  O5  1  0.500  0.000  0.408  1.0
  O  O6  1  1.000  0.000  0.272  1.0
  O  O7  1  0.000  0.500  0.772  1.0
  O  O8  1  0.418  0.705  0.131  1.0
  O  O9  1  0.582  0.295  0.131  1.0
  O  O10  1  0.582  0.205  0.631  1.0
  O  O11  1  0.418  0.795  0.631  1.0
  O  O12  1  0.279  0.839  0.905  1.0
  O  O13  1  0.721  0.161  0.905  1.0
  O  O14  1  0.721  0.339  0.405  1.0
  O  O15  1  0.279  0.661  0.405  1.0
  O  O16  1  0.902  0.814  0.046  1.0
  O  O17  1  0.098  0.186  0.046  1.0
  O  O18  1  0.098  0.314  0.546  1.0
  O  O19  1  0.902  0.686  0.546  1.0
  O  O20  1  0.816  0.648  0.270  1.0
  O  O21  1  0.184  0.352  0.270  1.0
  O  O22  1  0.184  0.148  0.770  1.0
  O  O23  1  0.816  0.852  0.770  1.0
  Se  Se24  1  0.282  0.634  0.000  1.0
  Se  Se25  1  0.718  0.366  0.000  1.0
  Se  Se26  1  0.718  0.134  0.500  1.0
  Se  Se27  1  0.282  0.866  0.500  1.0
  Se  Se28  1  0.779  0.861  0.190  1.0
  Se  Se29  1  0.221  0.139  0.190  1.0
  Se  Se30  1  0.221  0.361  0.690  1.0
  Se  Se31  1  0.779  0.639  0.690  1.0
[/CIF]
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