The material described by (Cs2FeF5)2H2 crystallizes in the orthorhombic Cmcm space group. The structure consists of four 1333-74-0 atoms inside a Cs2FeF5 framework. In the Cs2FeF5 framework, Cs(1) is bonded in a 10-coordinate geometry to two equivalent F(2), four equivalent F(1), and four equivalent F(3) atoms. Fe(1) is bonded in a trigonal bipyramidal geometry to one F(2), two equivalent F(1), and two equivalent F(3) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted single-bond geometry to four equivalent Cs(1) and one Fe(1) atom. In the second F site, F(2) is bonded in a single-bond geometry to four equivalent Cs(1) and one Fe(1) atom. In the third F site, F(3) is bonded in a single-bond geometry to four equivalent Cs(1) and one Fe(1) atom. is represented by the CIF card [CIF]
data_Cs2FeHF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.567
_cell_length_b   6.567
_cell_length_c   9.224
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   96.570
_symmetry_Int_Tables_number   1
_cell_volume   395.168
_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  0.771  0.229  0.000  1.0
  Cs  Cs1  1  0.229  0.771  0.000  1.0
  Cs  Cs2  1  0.229  0.771  0.500  1.0
  Cs  Cs3  1  0.771  0.229  0.500  1.0
  Fe  Fe4  1  0.255  0.255  0.250  1.0
  Fe  Fe5  1  0.745  0.745  0.750  1.0
  H  H6  1  0.569  0.569  0.250  1.0
  H  H7  1  0.431  0.431  0.750  1.0
  F  F8  1  0.094  0.482  0.250  1.0
  F  F9  1  0.906  0.518  0.750  1.0
  F  F10  1  0.482  0.094  0.250  1.0
  F  F11  1  0.518  0.906  0.750  1.0
  F  F12  1  0.039  0.039  0.250  1.0
  F  F13  1  0.961  0.961  0.750  1.0
  F  F14  1  0.303  0.303  0.047  1.0
  F  F15  1  0.697  0.697  0.953  1.0
  F  F16  1  0.697  0.697  0.547  1.0
  F  F17  1  0.303  0.303  0.453  1.0
[/CIF]
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The material described by (Cs2FeF5)2H2 crystallizes in the orthorhombic Cmcm space group. The structure consists of four 1333-74-0 atoms inside a Cs2FeF5 framework. In the Cs2FeF5 framework, Cs(1) is bonded in a 10-coordinate geometry to two equivalent F(2), four equivalent F(1), and four equivalent F(3) atoms. Fe(1) is bonded in a trigonal bipyramidal geometry to one F(2), two equivalent F(1), and two equivalent F(3) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted single-bond geometry to four equivalent Cs(1) and one Fe(1) atom. In the second F site, F(2) is bonded in a single-bond geometry to four equivalent Cs(1) and one Fe(1) atom. In the third F site, F(3) is bonded in a single-bond geometry to four equivalent Cs(1) and one Fe(1) atom. is represented by the CIF card [CIF]
data_Cs2FeHF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.567
_cell_length_b   6.567
_cell_length_c   9.224
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   96.570
_symmetry_Int_Tables_number   1
_cell_volume   395.168
_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  0.771  0.229  0.000  1.0
  Cs  Cs1  1  0.229  0.771  0.000  1.0
  Cs  Cs2  1  0.229  0.771  0.500  1.0
  Cs  Cs3  1  0.771  0.229  0.500  1.0
  Fe  Fe4  1  0.255  0.255  0.250  1.0
  Fe  Fe5  1  0.745  0.745  0.750  1.0
  H  H6  1  0.569  0.569  0.250  1.0
  H  H7  1  0.431  0.431  0.750  1.0
  F  F8  1  0.094  0.482  0.250  1.0
  F  F9  1  0.906  0.518  0.750  1.0
  F  F10  1  0.482  0.094  0.250  1.0
  F  F11  1  0.518  0.906  0.750  1.0
  F  F12  1  0.039  0.039  0.250  1.0
  F  F13  1  0.961  0.961  0.750  1.0
  F  F14  1  0.303  0.303  0.047  1.0
  F  F15  1  0.697  0.697  0.953  1.0
  F  F16  1  0.697  0.697  0.547  1.0
  F  F17  1  0.303  0.303  0.453  1.0
[/CIF]
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