The crystal structure described by CsAlH4(OF2)2 crystallizes in the monoclinic C2/c space group. Cs(1) is bonded in a 8-coordinate geometry to four equivalent F(1) and four equivalent F(2) atoms. Al(1) is bonded in an octahedral geometry to two equivalent O(1), two equivalent F(1), and two equivalent F(2) atoms. There are two inequivalent H sites. In the first H site, H(1) is bonded in a distorted single-bond geometry to one O(1) atom. In the second H site, H(2) is bonded in a distorted linear geometry to one O(1) and one F(1) atom. O(1) is bonded in a distorted trigonal planar geometry to one Al(1), one H(1), and one H(2) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted bent 120 degrees geometry to two equivalent Cs(1), one Al(1), and one H(2) atom. In the second F site, F(2) is bonded in a 1-coordinate geometry to two equivalent Cs(1) and one Al(1) atom. is represented by the CIF card [CIF]
data_CsAlH4(OF2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.695
_cell_length_b   6.695
_cell_length_c   8.333
_cell_angle_alpha   97.415
_cell_angle_beta   106.743
_cell_angle_gamma   118.740
_symmetry_Int_Tables_number   1
_cell_volume   297.279
_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  0.471  0.221  0.250  1.0
  Cs  Cs1  1  0.529  0.779  0.750  1.0
  Al  Al2  1  0.000  0.500  0.000  1.0
  Al  Al3  1  0.000  0.000  0.500  1.0
  H  H4  1  0.085  0.411  0.307  1.0
  H  H5  1  0.604  0.778  0.193  1.0
  H  H6  1  0.915  0.589  0.693  1.0
  H  H7  1  0.396  0.222  0.807  1.0
  H  H8  1  0.116  0.673  0.334  1.0
  H  H9  1  0.839  0.782  0.166  1.0
  H  H10  1  0.884  0.327  0.666  1.0
  H  H11  1  0.161  0.218  0.834  1.0
  O  O12  1  0.049  0.516  0.245  1.0
  O  O13  1  0.771  0.804  0.255  1.0
  O  O14  1  0.951  0.484  0.755  1.0
  O  O15  1  0.229  0.196  0.745  1.0
  F  F16  1  0.052  0.259  0.969  1.0
  F  F17  1  0.789  0.083  0.531  1.0
  F  F18  1  0.948  0.741  0.031  1.0
  F  F19  1  0.211  0.917  0.469  1.0
  F  F20  1  0.334  0.721  0.071  1.0
  F  F21  1  0.151  0.263  0.429  1.0
  F  F22  1  0.666  0.279  0.929  1.0
  F  F23  1  0.849  0.737  0.571  1.0
[/CIF]
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The crystal structure described by CsAlH4(OF2)2 crystallizes in the monoclinic C2/c space group. Cs(1) is bonded in a 8-coordinate geometry to four equivalent F(1) and four equivalent F(2) atoms. Al(1) is bonded in an octahedral geometry to two equivalent O(1), two equivalent F(1), and two equivalent F(2) atoms. There are two inequivalent H sites. In the first H site, H(1) is bonded in a distorted single-bond geometry to one O(1) atom. In the second H site, H(2) is bonded in a distorted linear geometry to one O(1) and one F(1) atom. O(1) is bonded in a distorted trigonal planar geometry to one Al(1), one H(1), and one H(2) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted bent 120 degrees geometry to two equivalent Cs(1), one Al(1), and one H(2) atom. In the second F site, F(2) is bonded in a 1-coordinate geometry to two equivalent Cs(1) and one Al(1) atom. is represented by the CIF card [CIF]
data_CsAlH4(OF2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.695
_cell_length_b   6.695
_cell_length_c   8.333
_cell_angle_alpha   97.415
_cell_angle_beta   106.743
_cell_angle_gamma   118.740
_symmetry_Int_Tables_number   1
_cell_volume   297.279
_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  0.471  0.221  0.250  1.0
  Cs  Cs1  1  0.529  0.779  0.750  1.0
  Al  Al2  1  0.000  0.500  0.000  1.0
  Al  Al3  1  0.000  0.000  0.500  1.0
  H  H4  1  0.085  0.411  0.307  1.0
  H  H5  1  0.604  0.778  0.193  1.0
  H  H6  1  0.915  0.589  0.693  1.0
  H  H7  1  0.396  0.222  0.807  1.0
  H  H8  1  0.116  0.673  0.334  1.0
  H  H9  1  0.839  0.782  0.166  1.0
  H  H10  1  0.884  0.327  0.666  1.0
  H  H11  1  0.161  0.218  0.834  1.0
  O  O12  1  0.049  0.516  0.245  1.0
  O  O13  1  0.771  0.804  0.255  1.0
  O  O14  1  0.951  0.484  0.755  1.0
  O  O15  1  0.229  0.196  0.745  1.0
  F  F16  1  0.052  0.259  0.969  1.0
  F  F17  1  0.789  0.083  0.531  1.0
  F  F18  1  0.948  0.741  0.031  1.0
  F  F19  1  0.211  0.917  0.469  1.0
  F  F20  1  0.334  0.721  0.071  1.0
  F  F21  1  0.151  0.263  0.429  1.0
  F  F22  1  0.666  0.279  0.929  1.0
  F  F23  1  0.849  0.737  0.571  1.0
[/CIF]
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