The material described by BaAs2(XeF5)4XeF2 crystallizes in the orthorhombic Fmmm space group. The structure consists of four xenon;dihydrofluoride molecules inside a BaAs2(XeF5)4 framework. In the BaAs2(XeF5)4 framework, there are two inequivalent Xe sites. In the first Xe site, Xe(1) is bonded in a linear geometry to two equivalent F(3) atoms. In the second Xe site, Xe(2) is bonded in a linear geometry to two equivalent F(2) atoms. Ba(1) is bonded to four equivalent F(1), four equivalent F(2), and four equivalent F(3) atoms to form BaF12 cuboctahedra that share corners with four equivalent As(1)F6 octahedra. The corner-sharing octahedral tilt angles are 22°. As(1) is bonded to two equivalent F(1) and four equivalent F(5) atoms to form AsF6 octahedra that share corners with two equivalent Ba(1)F12 cuboctahedra. There are four inequivalent F sites. In the first F site, F(1) is bonded in a single-bond geometry to one Ba(1) and one As(1) atom. In the second F site, F(2) is bonded in a distorted single-bond geometry to one Xe(2) and one Ba(1) atom. In the third F site, F(3) is bonded in a bent 150 degrees geometry to one Xe(1) and one Ba(1) atom. In the fourth F site, F(5) is bonded in a single-bond geometry to one As(1) atom. is represented by the CIF card [CIF]
data_BaAs2Xe5F22
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.048
_cell_length_b   9.311
_cell_length_c   9.309
_cell_angle_alpha   65.319
_cell_angle_beta   57.348
_cell_angle_gamma   57.334
_symmetry_Int_Tables_number   1
_cell_volume   607.386
_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
  Ba  Ba0  1  0.000  0.000  0.000  1.0
  As  As1  1  0.000  0.500  0.000  1.0
  As  As2  1  0.500  0.000  0.500  1.0
  Xe  Xe3  1  0.000  0.000  0.500  1.0
  Xe  Xe4  1  0.500  0.500  0.000  1.0
  Xe  Xe5  1  0.500  0.000  0.000  1.0
  Xe  Xe6  1  0.000  0.500  0.500  1.0
  Xe  Xe7  1  0.500  0.500  0.500  1.0
  F  F8  1  0.046  0.305  0.954  1.0
  F  F9  1  0.954  0.695  0.046  1.0
  F  F10  1  0.305  0.046  0.695  1.0
  F  F11  1  0.695  0.954  0.305  1.0
  F  F12  1  0.300  0.945  0.055  1.0
  F  F13  1  0.700  0.055  0.945  1.0
  F  F14  1  0.945  0.300  0.700  1.0
  F  F15  1  0.055  0.700  0.300  1.0
  F  F16  1  0.925  0.075  0.301  1.0
  F  F17  1  0.075  0.925  0.699  1.0
  F  F18  1  0.301  0.699  0.925  1.0
  F  F19  1  0.699  0.301  0.075  1.0
  F  F20  1  0.354  0.646  0.354  1.0
  F  F21  1  0.646  0.354  0.646  1.0
  F  F22  1  0.955  0.403  0.222  1.0
  F  F23  1  0.045  0.597  0.778  1.0
  F  F24  1  0.403  0.955  0.420  1.0
  F  F25  1  0.222  0.420  0.955  1.0
  F  F26  1  0.597  0.045  0.580  1.0
  F  F27  1  0.778  0.580  0.045  1.0
  F  F28  1  0.420  0.222  0.403  1.0
  F  F29  1  0.580  0.778  0.597  1.0
[/CIF]
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The material described by BaAs2(XeF5)4XeF2 crystallizes in the orthorhombic Fmmm space group. The structure consists of four xenon;dihydrofluoride molecules inside a BaAs2(XeF5)4 framework. In the BaAs2(XeF5)4 framework, there are two inequivalent Xe sites. In the first Xe site, Xe(1) is bonded in a linear geometry to two equivalent F(3) atoms. In the second Xe site, Xe(2) is bonded in a linear geometry to two equivalent F(2) atoms. Ba(1) is bonded to four equivalent F(1), four equivalent F(2), and four equivalent F(3) atoms to form BaF12 cuboctahedra that share corners with four equivalent As(1)F6 octahedra. The corner-sharing octahedral tilt angles are 22°. As(1) is bonded to two equivalent F(1) and four equivalent F(5) atoms to form AsF6 octahedra that share corners with two equivalent Ba(1)F12 cuboctahedra. There are four inequivalent F sites. In the first F site, F(1) is bonded in a single-bond geometry to one Ba(1) and one As(1) atom. In the second F site, F(2) is bonded in a distorted single-bond geometry to one Xe(2) and one Ba(1) atom. In the third F site, F(3) is bonded in a bent 150 degrees geometry to one Xe(1) and one Ba(1) atom. In the fourth F site, F(5) is bonded in a single-bond geometry to one As(1) atom. is represented by the CIF card [CIF]
data_BaAs2Xe5F22
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.048
_cell_length_b   9.311
_cell_length_c   9.309
_cell_angle_alpha   65.319
_cell_angle_beta   57.348
_cell_angle_gamma   57.334
_symmetry_Int_Tables_number   1
_cell_volume   607.386
_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
  Ba  Ba0  1  0.000  0.000  0.000  1.0
  As  As1  1  0.000  0.500  0.000  1.0
  As  As2  1  0.500  0.000  0.500  1.0
  Xe  Xe3  1  0.000  0.000  0.500  1.0
  Xe  Xe4  1  0.500  0.500  0.000  1.0
  Xe  Xe5  1  0.500  0.000  0.000  1.0
  Xe  Xe6  1  0.000  0.500  0.500  1.0
  Xe  Xe7  1  0.500  0.500  0.500  1.0
  F  F8  1  0.046  0.305  0.954  1.0
  F  F9  1  0.954  0.695  0.046  1.0
  F  F10  1  0.305  0.046  0.695  1.0
  F  F11  1  0.695  0.954  0.305  1.0
  F  F12  1  0.300  0.945  0.055  1.0
  F  F13  1  0.700  0.055  0.945  1.0
  F  F14  1  0.945  0.300  0.700  1.0
  F  F15  1  0.055  0.700  0.300  1.0
  F  F16  1  0.925  0.075  0.301  1.0
  F  F17  1  0.075  0.925  0.699  1.0
  F  F18  1  0.301  0.699  0.925  1.0
  F  F19  1  0.699  0.301  0.075  1.0
  F  F20  1  0.354  0.646  0.354  1.0
  F  F21  1  0.646  0.354  0.646  1.0
  F  F22  1  0.955  0.403  0.222  1.0
  F  F23  1  0.045  0.597  0.778  1.0
  F  F24  1  0.403  0.955  0.420  1.0
  F  F25  1  0.222  0.420  0.955  1.0
  F  F26  1  0.597  0.045  0.580  1.0
  F  F27  1  0.778  0.580  0.045  1.0
  F  F28  1  0.420  0.222  0.403  1.0
  F  F29  1  0.580  0.778  0.597  1.0
[/CIF]
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