The material described by CsAgF3 is (Cubic) Perovskite structured and crystallizes in the tetragonal I4/mcm space group. Cs(1) is bonded to four equivalent F(2) and eight equivalent F(1) atoms to form CsF12 cuboctahedra that share corners with twelve equivalent Cs(1)F12 cuboctahedra, faces with six equivalent Cs(1)F12 cuboctahedra, and faces with eight equivalent Ag(1)F6 octahedra. Ag(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form AgF6 octahedra that share corners with six equivalent Ag(1)F6 octahedra and faces with eight equivalent Cs(1)F12 cuboctahedra. The corner-sharing octahedra are not tilted. There are two inequivalent F sites. In the first F site, F(1) is bonded to four equivalent Cs(1) and two equivalent Ag(1) atoms to form a mixture of distorted edge, corner, and face-sharing FCs4Ag2 octahedra. The corner-sharing octahedral tilt angles range from 0-65°. In the second F site, F(2) is bonded in a distorted linear geometry to four equivalent Cs(1) and two equivalent Ag(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_CsAgF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.253
_cell_length_b   6.253
_cell_length_c   6.253
_cell_angle_alpha   91.295
_cell_angle_beta   119.255
_cell_angle_gamma   119.255
_symmetry_Int_Tables_number   1
_cell_volume   174.822
_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
  Cs  Cs0  1  0.000  0.750  0.750  1.0
  Cs  Cs1  1  0.000  0.250  0.250  1.0
  Ag  Ag2  1  0.500  0.500  0.000  1.0
  Ag  Ag3  1  0.500  0.000  0.500  1.0
  F  F4  1  0.031  0.265  0.765  1.0
  F  F5  1  0.500  0.235  0.265  1.0
  F  F6  1  0.500  0.250  0.750  1.0
  F  F7  1  0.969  0.735  0.235  1.0
  F  F8  1  0.500  0.765  0.735  1.0
  F  F9  1  0.500  0.750  0.250  1.0
[/CIF]
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The material described by CsAgF3 is (Cubic) Perovskite structured and crystallizes in the tetragonal I4/mcm space group. Cs(1) is bonded to four equivalent F(2) and eight equivalent F(1) atoms to form CsF12 cuboctahedra that share corners with twelve equivalent Cs(1)F12 cuboctahedra, faces with six equivalent Cs(1)F12 cuboctahedra, and faces with eight equivalent Ag(1)F6 octahedra. Ag(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form AgF6 octahedra that share corners with six equivalent Ag(1)F6 octahedra and faces with eight equivalent Cs(1)F12 cuboctahedra. The corner-sharing octahedra are not tilted. There are two inequivalent F sites. In the first F site, F(1) is bonded to four equivalent Cs(1) and two equivalent Ag(1) atoms to form a mixture of distorted edge, corner, and face-sharing FCs4Ag2 octahedra. The corner-sharing octahedral tilt angles range from 0-65°. In the second F site, F(2) is bonded in a distorted linear geometry to four equivalent Cs(1) and two equivalent Ag(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_CsAgF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.253
_cell_length_b   6.253
_cell_length_c   6.253
_cell_angle_alpha   91.295
_cell_angle_beta   119.255
_cell_angle_gamma   119.255
_symmetry_Int_Tables_number   1
_cell_volume   174.822
_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
  Cs  Cs0  1  0.000  0.750  0.750  1.0
  Cs  Cs1  1  0.000  0.250  0.250  1.0
  Ag  Ag2  1  0.500  0.500  0.000  1.0
  Ag  Ag3  1  0.500  0.000  0.500  1.0
  F  F4  1  0.031  0.265  0.765  1.0
  F  F5  1  0.500  0.235  0.265  1.0
  F  F6  1  0.500  0.250  0.750  1.0
  F  F7  1  0.969  0.735  0.235  1.0
  F  F8  1  0.500  0.765  0.735  1.0
  F  F9  1  0.500  0.750  0.250  1.0
[/CIF]
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