The compound described by LiAgF3 is Orthorhombic Perovskite structured and crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form corner-sharing LiF6 octahedra. The corner-sharing octahedral tilt angles range from 40-43°. In the second Li site, Li(2) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form corner-sharing LiF6 octahedra. The corner-sharing octahedral tilt angles range from 40-43°. Ag(1) is bonded in a 7-coordinate geometry to two equivalent F(1), two equivalent F(3), and three equivalent F(2) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded to one Li(1), one Li(2), and two equivalent Ag(1) atoms to form distorted corner-sharing FLi2Ag2 trigonal pyramids. In the second F site, F(2) is bonded in a 3-coordinate geometry to one Li(1), one Li(2), and three equivalent Ag(1) atoms. In the third F site, F(3) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), and two equivalent Ag(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiAgF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.620
_cell_length_b   5.271
_cell_length_c   9.719
_cell_angle_alpha   57.669
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   243.256
_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  0.000  0.000  0.500  1.0
  Li  Li1  1  0.000  0.500  0.000  1.0
  Li  Li2  1  0.500  0.500  0.500  1.0
  Li  Li3  1  0.500  0.000  0.000  1.0
  Ag  Ag4  1  0.582  0.272  0.208  1.0
  Ag  Ag5  1  0.082  0.728  0.292  1.0
  Ag  Ag6  1  0.918  0.272  0.708  1.0
  Ag  Ag7  1  0.418  0.728  0.792  1.0
  F  F8  1  0.062  0.611  0.749  1.0
  F  F9  1  0.297  0.232  0.072  1.0
  F  F10  1  0.288  0.872  0.424  1.0
  F  F11  1  0.788  0.128  0.076  1.0
  F  F12  1  0.797  0.768  0.428  1.0
  F  F13  1  0.562  0.389  0.751  1.0
  F  F14  1  0.438  0.611  0.249  1.0
  F  F15  1  0.203  0.232  0.572  1.0
  F  F16  1  0.212  0.872  0.924  1.0
  F  F17  1  0.712  0.128  0.576  1.0
  F  F18  1  0.703  0.768  0.928  1.0
  F  F19  1  0.938  0.389  0.251  1.0
[/CIF]
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The compound described by LiAgF3 is Orthorhombic Perovskite structured and crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form corner-sharing LiF6 octahedra. The corner-sharing octahedral tilt angles range from 40-43°. In the second Li site, Li(2) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form corner-sharing LiF6 octahedra. The corner-sharing octahedral tilt angles range from 40-43°. Ag(1) is bonded in a 7-coordinate geometry to two equivalent F(1), two equivalent F(3), and three equivalent F(2) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded to one Li(1), one Li(2), and two equivalent Ag(1) atoms to form distorted corner-sharing FLi2Ag2 trigonal pyramids. In the second F site, F(2) is bonded in a 3-coordinate geometry to one Li(1), one Li(2), and three equivalent Ag(1) atoms. In the third F site, F(3) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), and two equivalent Ag(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiAgF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.620
_cell_length_b   5.271
_cell_length_c   9.719
_cell_angle_alpha   57.669
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   243.256
_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  0.000  0.000  0.500  1.0
  Li  Li1  1  0.000  0.500  0.000  1.0
  Li  Li2  1  0.500  0.500  0.500  1.0
  Li  Li3  1  0.500  0.000  0.000  1.0
  Ag  Ag4  1  0.582  0.272  0.208  1.0
  Ag  Ag5  1  0.082  0.728  0.292  1.0
  Ag  Ag6  1  0.918  0.272  0.708  1.0
  Ag  Ag7  1  0.418  0.728  0.792  1.0
  F  F8  1  0.062  0.611  0.749  1.0
  F  F9  1  0.297  0.232  0.072  1.0
  F  F10  1  0.288  0.872  0.424  1.0
  F  F11  1  0.788  0.128  0.076  1.0
  F  F12  1  0.797  0.768  0.428  1.0
  F  F13  1  0.562  0.389  0.751  1.0
  F  F14  1  0.438  0.611  0.249  1.0
  F  F15  1  0.203  0.232  0.572  1.0
  F  F16  1  0.212  0.872  0.924  1.0
  F  F17  1  0.712  0.128  0.576  1.0
  F  F18  1  0.703  0.768  0.928  1.0
  F  F19  1  0.938  0.389  0.251  1.0
[/CIF]
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