The material described by Li2FeO2F is Caswellsilverite-derived structured and crystallizes in the orthorhombic Pnma space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent F(1) atoms to form LiO4F2 octahedra that share corners with two equivalent Li(2)O3F3 octahedra, corners with two equivalent Li(1)O4F2 octahedra, corners with two equivalent Fe(1)O5F octahedra, edges with two equivalent Li(1)O4F2 octahedra, edges with five equivalent Li(2)O3F3 octahedra, and edges with five equivalent Fe(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 1-6°. In the second Li site, Li(2) is bonded to one O(1), two equivalent O(2), and three equivalent F(1) atoms to form LiO3F3 octahedra that share corners with two equivalent Li(1)O4F2 octahedra, corners with four equivalent Li(2)O3F3 octahedra, edges with two equivalent Li(2)O3F3 octahedra, edges with five equivalent Li(1)O4F2 octahedra, and edges with five equivalent Fe(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 3-5°. Fe(1) is bonded to two equivalent O(2), three equivalent O(1), and one F(1) atom to form FeO5F octahedra that share corners with two equivalent Li(1)O4F2 octahedra, corners with four equivalent Fe(1)O5F octahedra, edges with two equivalent Fe(1)O5F octahedra, edges with five equivalent Li(2)O3F3 octahedra, and edges with five equivalent Li(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 1-13°. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), two equivalent Li(1), and three equivalent Fe(1) atoms to form OLi3Fe3 octahedra that share corners with two equivalent O(2)Li4Fe2 octahedra, corners with four equivalent O(1)Li3Fe3 octahedra, edges with two equivalent O(1)Li3Fe3 octahedra, edges with five equivalent O(2)Li4Fe2 octahedra, and edges with five equivalent F(1)Li5Fe octahedra. The corner-sharing octahedral tilt angles range from 1-13°. In the second O site, O(2) is bonded to two equivalent Li(1), two equivalent Li(2), and two equivalent Fe(1) atoms to form OLi4Fe2 octahedra that share corners with two equivalent O(1)Li3Fe3 octahedra, corners with two equivalent O(2)Li4Fe2 octahedra, corners with two equivalent F(1)Li5Fe octahedra, edges with two equivalent O(2)Li4Fe2 octahedra, edges with five equivalent O(1)Li3Fe3 octahedra, and edges with five equivalent F(1)Li5Fe octahedra. The corner-sharing octahedral tilt angles range from 2-12°. F(1) is bonded to two equivalent Li(1), three equivalent Li(2), and one Fe(1) atom to form FLi5Fe octahedra that share corners with two equivalent O(2)Li4Fe2 octahedra, corners with four equivalent F(1)Li5Fe octahedra, edges with two equivalent F(1)Li5Fe octahedra, edges with five equivalent O(1)Li3Fe3 octahedra, and edges with five equivalent O(2)Li4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 2-5°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2FeO2F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.100
_cell_length_b   8.883
_cell_length_c   5.883
_cell_angle_alpha   90.001
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   214.241
_cell_formula_units_Z   4
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  0.250  0.747  0.858  1.0
  Li  Li1  1  0.250  0.753  0.358  1.0
  Li  Li2  1  0.750  0.247  0.642  1.0
  Li  Li3  1  0.750  0.253  0.142  1.0
  Li  Li4  1  0.250  0.419  0.883  1.0
  Li  Li5  1  0.250  0.081  0.383  1.0
  Li  Li6  1  0.750  0.919  0.617  1.0
  Li  Li7  1  0.750  0.581  0.117  1.0
  Fe  Fe8  1  0.250  0.396  0.395  1.0
  Fe  Fe9  1  0.750  0.604  0.605  1.0
  Fe  Fe10  1  0.250  0.104  0.895  1.0
  Fe  Fe11  1  0.750  0.896  0.105  1.0
  O  O12  1  0.250  0.578  0.609  1.0
  O  O13  1  0.250  0.922  0.109  1.0
  O  O14  1  0.750  0.078  0.891  1.0
  O  O15  1  0.750  0.422  0.391  1.0
  O  O16  1  0.250  0.246  0.638  1.0
  O  O17  1  0.250  0.254  0.138  1.0
  O  O18  1  0.750  0.746  0.862  1.0
  O  O19  1  0.750  0.754  0.362  1.0
  F  F20  1  0.250  0.926  0.626  1.0
  F  F21  1  0.250  0.574  0.126  1.0
  F  F22  1  0.750  0.426  0.874  1.0
  F  F23  1  0.750  0.074  0.374  1.0
[/CIF]
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The material described by Li2FeO2F is Caswellsilverite-derived structured and crystallizes in the orthorhombic Pnma space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent F(1) atoms to form LiO4F2 octahedra that share corners with two equivalent Li(2)O3F3 octahedra, corners with two equivalent Li(1)O4F2 octahedra, corners with two equivalent Fe(1)O5F octahedra, edges with two equivalent Li(1)O4F2 octahedra, edges with five equivalent Li(2)O3F3 octahedra, and edges with five equivalent Fe(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 1-6°. In the second Li site, Li(2) is bonded to one O(1), two equivalent O(2), and three equivalent F(1) atoms to form LiO3F3 octahedra that share corners with two equivalent Li(1)O4F2 octahedra, corners with four equivalent Li(2)O3F3 octahedra, edges with two equivalent Li(2)O3F3 octahedra, edges with five equivalent Li(1)O4F2 octahedra, and edges with five equivalent Fe(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 3-5°. Fe(1) is bonded to two equivalent O(2), three equivalent O(1), and one F(1) atom to form FeO5F octahedra that share corners with two equivalent Li(1)O4F2 octahedra, corners with four equivalent Fe(1)O5F octahedra, edges with two equivalent Fe(1)O5F octahedra, edges with five equivalent Li(2)O3F3 octahedra, and edges with five equivalent Li(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 1-13°. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), two equivalent Li(1), and three equivalent Fe(1) atoms to form OLi3Fe3 octahedra that share corners with two equivalent O(2)Li4Fe2 octahedra, corners with four equivalent O(1)Li3Fe3 octahedra, edges with two equivalent O(1)Li3Fe3 octahedra, edges with five equivalent O(2)Li4Fe2 octahedra, and edges with five equivalent F(1)Li5Fe octahedra. The corner-sharing octahedral tilt angles range from 1-13°. In the second O site, O(2) is bonded to two equivalent Li(1), two equivalent Li(2), and two equivalent Fe(1) atoms to form OLi4Fe2 octahedra that share corners with two equivalent O(1)Li3Fe3 octahedra, corners with two equivalent O(2)Li4Fe2 octahedra, corners with two equivalent F(1)Li5Fe octahedra, edges with two equivalent O(2)Li4Fe2 octahedra, edges with five equivalent O(1)Li3Fe3 octahedra, and edges with five equivalent F(1)Li5Fe octahedra. The corner-sharing octahedral tilt angles range from 2-12°. F(1) is bonded to two equivalent Li(1), three equivalent Li(2), and one Fe(1) atom to form FLi5Fe octahedra that share corners with two equivalent O(2)Li4Fe2 octahedra, corners with four equivalent F(1)Li5Fe octahedra, edges with two equivalent F(1)Li5Fe octahedra, edges with five equivalent O(1)Li3Fe3 octahedra, and edges with five equivalent O(2)Li4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 2-5°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2FeO2F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.100
_cell_length_b   8.883
_cell_length_c   5.883
_cell_angle_alpha   90.001
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   214.241
_cell_formula_units_Z   4
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  0.250  0.747  0.858  1.0
  Li  Li1  1  0.250  0.753  0.358  1.0
  Li  Li2  1  0.750  0.247  0.642  1.0
  Li  Li3  1  0.750  0.253  0.142  1.0
  Li  Li4  1  0.250  0.419  0.883  1.0
  Li  Li5  1  0.250  0.081  0.383  1.0
  Li  Li6  1  0.750  0.919  0.617  1.0
  Li  Li7  1  0.750  0.581  0.117  1.0
  Fe  Fe8  1  0.250  0.396  0.395  1.0
  Fe  Fe9  1  0.750  0.604  0.605  1.0
  Fe  Fe10  1  0.250  0.104  0.895  1.0
  Fe  Fe11  1  0.750  0.896  0.105  1.0
  O  O12  1  0.250  0.578  0.609  1.0
  O  O13  1  0.250  0.922  0.109  1.0
  O  O14  1  0.750  0.078  0.891  1.0
  O  O15  1  0.750  0.422  0.391  1.0
  O  O16  1  0.250  0.246  0.638  1.0
  O  O17  1  0.250  0.254  0.138  1.0
  O  O18  1  0.750  0.746  0.862  1.0
  O  O19  1  0.750  0.754  0.362  1.0
  F  F20  1  0.250  0.926  0.626  1.0
  F  F21  1  0.250  0.574  0.126  1.0
  F  F22  1  0.750  0.426  0.874  1.0
  F  F23  1  0.750  0.074  0.374  1.0
[/CIF]
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