The structure described by LiCuF3 crystallizes in the orthorhombic Amm2 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to two equivalent F(1), two equivalent F(3), and two equivalent F(6) atoms. In the second Li site, Li(2) is bonded to two equivalent F(1), two equivalent F(3), and two equivalent F(6) atoms to form LiF6 octahedra that share corners with eight equivalent Cu(2)F6 octahedra and edges with two equivalent Cu(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 35-51°. In the third Li site, Li(3) is bonded to one F(5) and four equivalent F(2) atoms to form LiF5 square pyramids that share corners with six equivalent Cu(1)F6 octahedra and edges with two equivalent Cu(2)F6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one F(3), one F(4), one F(5), one F(6), and two equivalent F(2) atoms to form CuF6 octahedra that share corners with four equivalent Cu(2)F6 octahedra, corners with three equivalent Li(3)F5 square pyramids,  an edgeedge with one Li(2)F6 octahedra, and  an edgeedge with one Cu(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 43-56°. In the second Cu site, Cu(2) is bonded to one F(3), one F(6), two equivalent F(1), and two equivalent F(2) atoms to form distorted CuF6 octahedra that share corners with four equivalent Li(2)F6 octahedra, corners with four equivalent Cu(1)F6 octahedra,  an edgeedge with one Cu(2)F6 octahedra, and  an edgeedge with one Li(3)F5 square pyramid. The corner-sharing octahedral tilt angles range from 35-56°. There are six inequivalent F sites. In the first F site, F(1) is bonded to one Li(2), two equivalent Li(1), and two equivalent Cu(2) atoms to form a mixture of distorted corner and edge-sharing FLi3Cu2 trigonal bipyramids. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one Li(3), one Cu(1), and one Cu(2) atom. In the third F site, F(3) is bonded in a 5-coordinate geometry to one Li(2), two equivalent Li(1), one Cu(1), and one Cu(2) atom. In the fourth F site, F(4) is bonded in a water-like geometry to two equivalent Cu(1) atoms. In the fifth F site, F(5) is bonded in a distorted trigonal planar geometry to one Li(3) and two equivalent Cu(1) atoms. In the sixth F site, F(6) is bonded in a 5-coordinate geometry to one Li(2), two equivalent Li(1), one Cu(1), and one Cu(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiCuF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.092
_cell_length_b   5.092
_cell_length_c   8.761
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   93.221
_symmetry_Int_Tables_number   1
_cell_volume   226.773
_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  0.044  0.528  0.500  1.0
  Li  Li1  1  0.472  0.956  0.500  1.0
  Li  Li2  1  0.519  0.481  0.500  1.0
  Li  Li3  1  0.982  0.018  0.000  1.0
  Cu  Cu4  1  0.509  0.491  0.832  1.0
  Cu  Cu5  1  0.509  0.491  0.168  1.0
  Cu  Cu6  1  0.992  0.008  0.684  1.0
  Cu  Cu7  1  0.992  0.008  0.316  1.0
  F  F8  1  0.189  0.188  0.500  1.0
  F  F9  1  0.197  0.194  0.831  1.0
  F  F10  1  0.197  0.194  0.169  1.0
  F  F11  1  0.321  0.679  0.350  1.0
  F  F12  1  0.321  0.679  0.650  1.0
  F  F13  1  0.341  0.659  0.000  1.0
  F  F14  1  0.690  0.310  0.000  1.0
  F  F15  1  0.688  0.312  0.341  1.0
  F  F16  1  0.688  0.312  0.659  1.0
  F  F17  1  0.806  0.803  0.169  1.0
  F  F18  1  0.806  0.803  0.831  1.0
  F  F19  1  0.812  0.811  0.500  1.0
[/CIF]
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The structure described by LiCuF3 crystallizes in the orthorhombic Amm2 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to two equivalent F(1), two equivalent F(3), and two equivalent F(6) atoms. In the second Li site, Li(2) is bonded to two equivalent F(1), two equivalent F(3), and two equivalent F(6) atoms to form LiF6 octahedra that share corners with eight equivalent Cu(2)F6 octahedra and edges with two equivalent Cu(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 35-51°. In the third Li site, Li(3) is bonded to one F(5) and four equivalent F(2) atoms to form LiF5 square pyramids that share corners with six equivalent Cu(1)F6 octahedra and edges with two equivalent Cu(2)F6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one F(3), one F(4), one F(5), one F(6), and two equivalent F(2) atoms to form CuF6 octahedra that share corners with four equivalent Cu(2)F6 octahedra, corners with three equivalent Li(3)F5 square pyramids,  an edgeedge with one Li(2)F6 octahedra, and  an edgeedge with one Cu(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 43-56°. In the second Cu site, Cu(2) is bonded to one F(3), one F(6), two equivalent F(1), and two equivalent F(2) atoms to form distorted CuF6 octahedra that share corners with four equivalent Li(2)F6 octahedra, corners with four equivalent Cu(1)F6 octahedra,  an edgeedge with one Cu(2)F6 octahedra, and  an edgeedge with one Li(3)F5 square pyramid. The corner-sharing octahedral tilt angles range from 35-56°. There are six inequivalent F sites. In the first F site, F(1) is bonded to one Li(2), two equivalent Li(1), and two equivalent Cu(2) atoms to form a mixture of distorted corner and edge-sharing FLi3Cu2 trigonal bipyramids. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one Li(3), one Cu(1), and one Cu(2) atom. In the third F site, F(3) is bonded in a 5-coordinate geometry to one Li(2), two equivalent Li(1), one Cu(1), and one Cu(2) atom. In the fourth F site, F(4) is bonded in a water-like geometry to two equivalent Cu(1) atoms. In the fifth F site, F(5) is bonded in a distorted trigonal planar geometry to one Li(3) and two equivalent Cu(1) atoms. In the sixth F site, F(6) is bonded in a 5-coordinate geometry to one Li(2), two equivalent Li(1), one Cu(1), and one Cu(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiCuF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.092
_cell_length_b   5.092
_cell_length_c   8.761
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   93.221
_symmetry_Int_Tables_number   1
_cell_volume   226.773
_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  0.044  0.528  0.500  1.0
  Li  Li1  1  0.472  0.956  0.500  1.0
  Li  Li2  1  0.519  0.481  0.500  1.0
  Li  Li3  1  0.982  0.018  0.000  1.0
  Cu  Cu4  1  0.509  0.491  0.832  1.0
  Cu  Cu5  1  0.509  0.491  0.168  1.0
  Cu  Cu6  1  0.992  0.008  0.684  1.0
  Cu  Cu7  1  0.992  0.008  0.316  1.0
  F  F8  1  0.189  0.188  0.500  1.0
  F  F9  1  0.197  0.194  0.831  1.0
  F  F10  1  0.197  0.194  0.169  1.0
  F  F11  1  0.321  0.679  0.350  1.0
  F  F12  1  0.321  0.679  0.650  1.0
  F  F13  1  0.341  0.659  0.000  1.0
  F  F14  1  0.690  0.310  0.000  1.0
  F  F15  1  0.688  0.312  0.341  1.0
  F  F16  1  0.688  0.312  0.659  1.0
  F  F17  1  0.806  0.803  0.169  1.0
  F  F18  1  0.806  0.803  0.831  1.0
  F  F19  1  0.812  0.811  0.500  1.0
[/CIF]
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