The material structure described by Li3CuOF3 crystallizes in the tetragonal P4/mmm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one F(2), and four equivalent F(1) atoms to form LiOF5 octahedra that share corners with six equivalent Li(1)OF5 octahedra, edges with four equivalent Li(2)F6 octahedra, edges with four equivalent Li(1)OF5 octahedra, and edges with four equivalent Cu(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the second Li site, Li(2) is bonded to two equivalent F(1) and four equivalent F(2) atoms to form LiF6 octahedra that share corners with two equivalent Cu(1)O4F2 octahedra, corners with four equivalent Li(2)F6 octahedra, edges with four equivalent Li(2)F6 octahedra, and edges with eight equivalent Li(1)OF5 octahedra. The corner-sharing octahedra are not tilted. Cu(1) is bonded to four equivalent O(1) and two equivalent F(1) atoms to form CuO4F2 octahedra that share corners with two equivalent Li(2)F6 octahedra, corners with four equivalent Cu(1)O4F2 octahedra, edges with four equivalent Cu(1)O4F2 octahedra, and edges with eight equivalent Li(1)OF5 octahedra. The corner-sharing octahedra are not tilted. O(1) is bonded to two equivalent Li(1) and four equivalent Cu(1) atoms to form OLi2Cu4 octahedra that share corners with two equivalent F(2)Li6 octahedra, corners with four equivalent O(1)Li2Cu4 octahedra, edges with four equivalent O(1)Li2Cu4 octahedra, and edges with eight equivalent F(1)Li5Cu octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent F sites. In the first F site, F(1) is bonded to one Li(2), four equivalent Li(1), and one Cu(1) atom to form FLi5Cu octahedra that share corners with six equivalent F(1)Li5Cu octahedra, edges with four equivalent O(1)Li2Cu4 octahedra, edges with four equivalent F(1)Li5Cu octahedra, and edges with four equivalent F(2)Li6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the second F site, F(2) is bonded to two equivalent Li(1) and four equivalent Li(2) atoms to form FLi6 octahedra that share corners with two equivalent O(1)Li2Cu4 octahedra, corners with four equivalent F(2)Li6 octahedra, edges with four equivalent F(2)Li6 octahedra, and edges with eight equivalent F(1)Li5Cu octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_Li3CuOF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.824
_cell_length_b   2.824
_cell_length_c   9.054
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   72.196
_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  0.500  0.500  0.268  1.0
  Li  Li1  1  0.000  0.000  0.500  1.0
  Li  Li2  1  0.500  0.500  0.732  1.0
  Cu  Cu3  1  0.000  0.000  0.000  1.0
  O  O4  1  0.500  0.500  0.000  1.0
  F  F5  1  0.000  0.000  0.271  1.0
  F  F6  1  0.500  0.500  0.500  1.0
  F  F7  1  0.000  0.000  0.729  1.0
[/CIF]
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The material structure described by Li3CuOF3 crystallizes in the tetragonal P4/mmm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one F(2), and four equivalent F(1) atoms to form LiOF5 octahedra that share corners with six equivalent Li(1)OF5 octahedra, edges with four equivalent Li(2)F6 octahedra, edges with four equivalent Li(1)OF5 octahedra, and edges with four equivalent Cu(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the second Li site, Li(2) is bonded to two equivalent F(1) and four equivalent F(2) atoms to form LiF6 octahedra that share corners with two equivalent Cu(1)O4F2 octahedra, corners with four equivalent Li(2)F6 octahedra, edges with four equivalent Li(2)F6 octahedra, and edges with eight equivalent Li(1)OF5 octahedra. The corner-sharing octahedra are not tilted. Cu(1) is bonded to four equivalent O(1) and two equivalent F(1) atoms to form CuO4F2 octahedra that share corners with two equivalent Li(2)F6 octahedra, corners with four equivalent Cu(1)O4F2 octahedra, edges with four equivalent Cu(1)O4F2 octahedra, and edges with eight equivalent Li(1)OF5 octahedra. The corner-sharing octahedra are not tilted. O(1) is bonded to two equivalent Li(1) and four equivalent Cu(1) atoms to form OLi2Cu4 octahedra that share corners with two equivalent F(2)Li6 octahedra, corners with four equivalent O(1)Li2Cu4 octahedra, edges with four equivalent O(1)Li2Cu4 octahedra, and edges with eight equivalent F(1)Li5Cu octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent F sites. In the first F site, F(1) is bonded to one Li(2), four equivalent Li(1), and one Cu(1) atom to form FLi5Cu octahedra that share corners with six equivalent F(1)Li5Cu octahedra, edges with four equivalent O(1)Li2Cu4 octahedra, edges with four equivalent F(1)Li5Cu octahedra, and edges with four equivalent F(2)Li6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the second F site, F(2) is bonded to two equivalent Li(1) and four equivalent Li(2) atoms to form FLi6 octahedra that share corners with two equivalent O(1)Li2Cu4 octahedra, corners with four equivalent F(2)Li6 octahedra, edges with four equivalent F(2)Li6 octahedra, and edges with eight equivalent F(1)Li5Cu octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_Li3CuOF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.824
_cell_length_b   2.824
_cell_length_c   9.054
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   72.196
_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  0.500  0.500  0.268  1.0
  Li  Li1  1  0.000  0.000  0.500  1.0
  Li  Li2  1  0.500  0.500  0.732  1.0
  Cu  Cu3  1  0.000  0.000  0.000  1.0
  O  O4  1  0.500  0.500  0.000  1.0
  F  F5  1  0.000  0.000  0.271  1.0
  F  F6  1  0.500  0.500  0.500  1.0
  F  F7  1  0.000  0.000  0.729  1.0
[/CIF]
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