The material described by CsScAgF6 crystallizes in the orthorhombic Imma space group. Cs(1) is bonded to one F(2) and four equivalent F(3) atoms to form distorted CsF5 square pyramids that share corners with four equivalent Sc(1)F6 octahedra and corners with six equivalent Ag(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 64-70°. Sc(1) is bonded to two equivalent F(1) and four equivalent F(3) atoms to form ScF6 octahedra that share corners with two equivalent Sc(1)F6 octahedra, corners with four equivalent Ag(1)F6 octahedra, and corners with four equivalent Cs(1)F5 square pyramids. The corner-sharing octahedral tilt angles range from 32-46°. 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 Sc(1)F6 octahedra, and corners with six equivalent Cs(1)F5 square pyramids. The corner-sharing octahedral tilt angles range from 41-46°. There are three inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to two equivalent Sc(1) atoms. In the second F site, F(2) is bonded in a distorted bent 150 degrees geometry to one Cs(1) and two equivalent Ag(1) atoms. In the third F site, F(3) is bonded in a 3-coordinate geometry to one Cs(1), one Sc(1), and one Ag(1) atom. is represented by the CIF file [CIF]
data_CsScAgF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.982
_cell_length_b   7.982
_cell_length_c   7.982
_cell_angle_alpha   121.945
_cell_angle_beta   120.833
_cell_angle_gamma   87.614
_symmetry_Int_Tables_number   1
_cell_volume   351.651
_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  0.373  0.123  0.250  1.0
  Cs  Cs1  1  0.627  0.877  0.750  1.0
  Sc  Sc2  1  0.000  0.500  0.500  1.0
  Sc  Sc3  1  0.500  0.500  0.000  1.0
  Ag  Ag4  1  0.000  0.500  0.000  1.0
  Ag  Ag5  1  0.000  0.000  0.500  1.0
  F  F6  1  0.300  0.550  0.750  1.0
  F  F7  1  0.937  0.187  0.750  1.0
  F  F8  1  0.346  0.193  0.772  1.0
  F  F9  1  0.921  0.574  0.728  1.0
  F  F10  1  0.346  0.574  0.153  1.0
  F  F11  1  0.921  0.193  0.347  1.0
  F  F12  1  0.700  0.450  0.250  1.0
  F  F13  1  0.063  0.813  0.250  1.0
  F  F14  1  0.654  0.807  0.228  1.0
  F  F15  1  0.079  0.426  0.272  1.0
  F  F16  1  0.654  0.426  0.847  1.0
  F  F17  1  0.079  0.807  0.653  1.0
[/CIF]
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The material described by CsScAgF6 crystallizes in the orthorhombic Imma space group. Cs(1) is bonded to one F(2) and four equivalent F(3) atoms to form distorted CsF5 square pyramids that share corners with four equivalent Sc(1)F6 octahedra and corners with six equivalent Ag(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 64-70°. Sc(1) is bonded to two equivalent F(1) and four equivalent F(3) atoms to form ScF6 octahedra that share corners with two equivalent Sc(1)F6 octahedra, corners with four equivalent Ag(1)F6 octahedra, and corners with four equivalent Cs(1)F5 square pyramids. The corner-sharing octahedral tilt angles range from 32-46°. 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 Sc(1)F6 octahedra, and corners with six equivalent Cs(1)F5 square pyramids. The corner-sharing octahedral tilt angles range from 41-46°. There are three inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to two equivalent Sc(1) atoms. In the second F site, F(2) is bonded in a distorted bent 150 degrees geometry to one Cs(1) and two equivalent Ag(1) atoms. In the third F site, F(3) is bonded in a 3-coordinate geometry to one Cs(1), one Sc(1), and one Ag(1) atom. is represented by the CIF file [CIF]
data_CsScAgF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.982
_cell_length_b   7.982
_cell_length_c   7.982
_cell_angle_alpha   121.945
_cell_angle_beta   120.833
_cell_angle_gamma   87.614
_symmetry_Int_Tables_number   1
_cell_volume   351.651
_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  0.373  0.123  0.250  1.0
  Cs  Cs1  1  0.627  0.877  0.750  1.0
  Sc  Sc2  1  0.000  0.500  0.500  1.0
  Sc  Sc3  1  0.500  0.500  0.000  1.0
  Ag  Ag4  1  0.000  0.500  0.000  1.0
  Ag  Ag5  1  0.000  0.000  0.500  1.0
  F  F6  1  0.300  0.550  0.750  1.0
  F  F7  1  0.937  0.187  0.750  1.0
  F  F8  1  0.346  0.193  0.772  1.0
  F  F9  1  0.921  0.574  0.728  1.0
  F  F10  1  0.346  0.574  0.153  1.0
  F  F11  1  0.921  0.193  0.347  1.0
  F  F12  1  0.700  0.450  0.250  1.0
  F  F13  1  0.063  0.813  0.250  1.0
  F  F14  1  0.654  0.807  0.228  1.0
  F  F15  1  0.079  0.426  0.272  1.0
  F  F16  1  0.654  0.426  0.847  1.0
  F  F17  1  0.079  0.807  0.653  1.0
[/CIF]
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