The material described by CsAgTlF6 crystallizes in the orthorhombic Imma space group. Cs(1) is bonded to one F(1) and four equivalent F(3) atoms to form distorted CsF5 square pyramids that share corners with four equivalent Ag(1)F6 octahedra and corners with six equivalent Tl(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 64-67°. Ag(1) is bonded to two equivalent F(2) and four equivalent F(3) atoms to form AgF6 octahedra that share corners with two equivalent Ag(1)F6 octahedra, corners with four equivalent Tl(1)F6 octahedra, and corners with four equivalent Cs(1)F5 square pyramids. The corner-sharing octahedral tilt angles range from 35-49°. Tl(1) is bonded to two equivalent F(1) and four equivalent F(3) atoms to form TlF6 octahedra that share corners with two equivalent Tl(1)F6 octahedra, corners with four equivalent Ag(1)F6 octahedra, and corners with six equivalent Cs(1)F5 square pyramids. The corner-sharing octahedral tilt angles range from 46-49°. There are three inequivalent F sites. In the first F site, F(1) is bonded in a 2-coordinate geometry to one Cs(1) and two equivalent Tl(1) atoms. In the second F site, F(2) is bonded in a bent 150 degrees geometry to two equivalent Ag(1) atoms. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Cs(1), one Ag(1), and one Tl(1) atom. is represented by the CIF file [CIF]
data_CsTlAgF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.176
_cell_length_b   8.176
_cell_length_c   8.176
_cell_angle_alpha   122.487
_cell_angle_beta   118.872
_cell_angle_gamma   88.856
_symmetry_Int_Tables_number   1
_cell_volume   381.895
_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  0.374  0.624  0.750  1.0
  Cs  Cs1  1  0.626  0.376  0.250  1.0
  Tl  Tl2  1  0.000  0.000  0.000  1.0
  Tl  Tl3  1  0.500  0.000  0.500  1.0
  Ag  Ag4  1  0.000  0.000  0.500  1.0
  Ag  Ag5  1  0.000  0.500  0.000  1.0
  F  F6  1  0.325  0.075  0.250  1.0
  F  F7  1  0.946  0.696  0.250  1.0
  F  F8  1  0.336  0.673  0.251  1.0
  F  F9  1  0.921  0.085  0.249  1.0
  F  F10  1  0.336  0.085  0.664  1.0
  F  F11  1  0.921  0.673  0.836  1.0
  F  F12  1  0.675  0.925  0.750  1.0
  F  F13  1  0.054  0.304  0.750  1.0
  F  F14  1  0.664  0.327  0.749  1.0
  F  F15  1  0.079  0.915  0.751  1.0
  F  F16  1  0.664  0.915  0.336  1.0
  F  F17  1  0.079  0.327  0.164  1.0
[/CIF]
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The material described by CsAgTlF6 crystallizes in the orthorhombic Imma space group. Cs(1) is bonded to one F(1) and four equivalent F(3) atoms to form distorted CsF5 square pyramids that share corners with four equivalent Ag(1)F6 octahedra and corners with six equivalent Tl(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 64-67°. Ag(1) is bonded to two equivalent F(2) and four equivalent F(3) atoms to form AgF6 octahedra that share corners with two equivalent Ag(1)F6 octahedra, corners with four equivalent Tl(1)F6 octahedra, and corners with four equivalent Cs(1)F5 square pyramids. The corner-sharing octahedral tilt angles range from 35-49°. Tl(1) is bonded to two equivalent F(1) and four equivalent F(3) atoms to form TlF6 octahedra that share corners with two equivalent Tl(1)F6 octahedra, corners with four equivalent Ag(1)F6 octahedra, and corners with six equivalent Cs(1)F5 square pyramids. The corner-sharing octahedral tilt angles range from 46-49°. There are three inequivalent F sites. In the first F site, F(1) is bonded in a 2-coordinate geometry to one Cs(1) and two equivalent Tl(1) atoms. In the second F site, F(2) is bonded in a bent 150 degrees geometry to two equivalent Ag(1) atoms. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Cs(1), one Ag(1), and one Tl(1) atom. is represented by the CIF file [CIF]
data_CsTlAgF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.176
_cell_length_b   8.176
_cell_length_c   8.176
_cell_angle_alpha   122.487
_cell_angle_beta   118.872
_cell_angle_gamma   88.856
_symmetry_Int_Tables_number   1
_cell_volume   381.895
_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  0.374  0.624  0.750  1.0
  Cs  Cs1  1  0.626  0.376  0.250  1.0
  Tl  Tl2  1  0.000  0.000  0.000  1.0
  Tl  Tl3  1  0.500  0.000  0.500  1.0
  Ag  Ag4  1  0.000  0.000  0.500  1.0
  Ag  Ag5  1  0.000  0.500  0.000  1.0
  F  F6  1  0.325  0.075  0.250  1.0
  F  F7  1  0.946  0.696  0.250  1.0
  F  F8  1  0.336  0.673  0.251  1.0
  F  F9  1  0.921  0.085  0.249  1.0
  F  F10  1  0.336  0.085  0.664  1.0
  F  F11  1  0.921  0.673  0.836  1.0
  F  F12  1  0.675  0.925  0.750  1.0
  F  F13  1  0.054  0.304  0.750  1.0
  F  F14  1  0.664  0.327  0.749  1.0
  F  F15  1  0.079  0.915  0.751  1.0
  F  F16  1  0.664  0.915  0.336  1.0
  F  F17  1  0.079  0.327  0.164  1.0
[/CIF]
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