The material described by CsPbP(IF3)2 crystallizes in the tetragonal P4/mmm space group. Cs(1) is bonded to eight equivalent F(2) atoms to form CsF8 hexagonal bipyramids that share edges with four equivalent Cs(1)F8 hexagonal bipyramids and edges with four equivalent P(1)F6 octahedra. Pb(1) is bonded to four equivalent I(1) and two equivalent F(1) atoms to form distorted PbI4F2 octahedra that share corners with two equivalent P(1)F6 octahedra and corners with four equivalent Pb(1)I4F2 octahedra. The corner-sharing octahedra are not tilted. P(1) is bonded to two equivalent F(1) and four equivalent F(2) atoms to form PF6 octahedra that share corners with two equivalent Pb(1)I4F2 octahedra and edges with four equivalent Cs(1)F8 hexagonal bipyramids. The corner-sharing octahedra are not tilted. I(1) is bonded in a linear geometry to two equivalent Pb(1) atoms. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted single-bond geometry to one Pb(1) and one P(1) atom. In the second F site, F(2) is bonded in a single-bond geometry to two equivalent Cs(1) and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CsPPb(IF3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.296
_cell_length_b   6.296
_cell_length_c   8.603
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   341.059
_cell_formula_units_Z   1
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  0.500  0.500  0.500  1.0
  P  P1  1  0.000  0.000  0.500  1.0
  Pb  Pb2  1  0.000  0.000  0.000  1.0
  I  I3  1  0.500  0.000  0.000  1.0
  I  I4  1  0.000  0.500  0.000  1.0
  F  F5  1  0.000  0.000  0.692  1.0
  F  F6  1  0.000  0.000  0.308  1.0
  F  F7  1  0.000  0.740  0.500  1.0
  F  F8  1  0.000  0.260  0.500  1.0
  F  F9  1  0.740  0.000  0.500  1.0
  F  F10  1  0.260  0.000  0.500  1.0
[/CIF]
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The material described by CsPbP(IF3)2 crystallizes in the tetragonal P4/mmm space group. Cs(1) is bonded to eight equivalent F(2) atoms to form CsF8 hexagonal bipyramids that share edges with four equivalent Cs(1)F8 hexagonal bipyramids and edges with four equivalent P(1)F6 octahedra. Pb(1) is bonded to four equivalent I(1) and two equivalent F(1) atoms to form distorted PbI4F2 octahedra that share corners with two equivalent P(1)F6 octahedra and corners with four equivalent Pb(1)I4F2 octahedra. The corner-sharing octahedra are not tilted. P(1) is bonded to two equivalent F(1) and four equivalent F(2) atoms to form PF6 octahedra that share corners with two equivalent Pb(1)I4F2 octahedra and edges with four equivalent Cs(1)F8 hexagonal bipyramids. The corner-sharing octahedra are not tilted. I(1) is bonded in a linear geometry to two equivalent Pb(1) atoms. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted single-bond geometry to one Pb(1) and one P(1) atom. In the second F site, F(2) is bonded in a single-bond geometry to two equivalent Cs(1) and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CsPPb(IF3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.296
_cell_length_b   6.296
_cell_length_c   8.603
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   341.059
_cell_formula_units_Z   1
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  0.500  0.500  0.500  1.0
  P  P1  1  0.000  0.000  0.500  1.0
  Pb  Pb2  1  0.000  0.000  0.000  1.0
  I  I3  1  0.500  0.000  0.000  1.0
  I  I4  1  0.000  0.500  0.000  1.0
  F  F5  1  0.000  0.000  0.692  1.0
  F  F6  1  0.000  0.000  0.308  1.0
  F  F7  1  0.000  0.740  0.500  1.0
  F  F8  1  0.000  0.260  0.500  1.0
  F  F9  1  0.740  0.000  0.500  1.0
  F  F10  1  0.260  0.000  0.500  1.0
[/CIF]
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