The compound described by Cs3MnH5 crystallizes in the tetragonal I4/mcm space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a distorted linear geometry to two equivalent H(2) atoms. In the second Cs site, Cs(2) is bonded in a 8-coordinate geometry to two equivalent H(2) and six equivalent H(1) atoms. Mn(1) is bonded in a tetrahedral geometry to four equivalent H(1) atoms. There are two inequivalent H sites. In the first H site, H(1) is bonded in a distorted single-bond geometry to three equivalent Cs(2) and one Mn(1) atom. In the second H site, H(2) is bonded to two equivalent Cs(1) and four equivalent Cs(2) atoms to form corner-sharing HCs6 octahedra. The corner-sharing octahedral tilt angles range from 0-31°. is represented by the CIF card [CIF]
data_Cs3MnH5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.616
_cell_length_b   8.616
_cell_length_c   8.616
_cell_angle_alpha   122.110
_cell_angle_beta   122.110
_cell_angle_gamma   86.381
_symmetry_Int_Tables_number   1
_cell_volume   436.928
_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  0.250  0.250  0.000  1.0
  Cs  Cs1  1  0.750  0.750  0.000  1.0
  Cs  Cs2  1  0.181  0.681  0.863  1.0
  Cs  Cs3  1  0.819  0.319  0.137  1.0
  Cs  Cs4  1  0.681  0.819  0.500  1.0
  Cs  Cs5  1  0.319  0.181  0.500  1.0
  Mn  Mn6  1  0.250  0.750  0.500  1.0
  Mn  Mn7  1  0.750  0.250  0.500  1.0
  H  H8  1  0.455  0.955  0.740  1.0
  H  H9  1  0.215  0.715  0.260  1.0
  H  H10  1  0.955  0.215  0.500  1.0
  H  H11  1  0.715  0.455  0.500  1.0
  H  H12  1  0.545  0.045  0.260  1.0
  H  H13  1  0.785  0.285  0.740  1.0
  H  H14  1  0.045  0.785  0.500  1.0
  H  H15  1  0.285  0.545  0.500  1.0
  H  H16  1  0.500  0.500  1.000  1.0
  H  H17  1  0.000  0.000  0.000  1.0
[/CIF]
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The compound described by Cs3MnH5 crystallizes in the tetragonal I4/mcm space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a distorted linear geometry to two equivalent H(2) atoms. In the second Cs site, Cs(2) is bonded in a 8-coordinate geometry to two equivalent H(2) and six equivalent H(1) atoms. Mn(1) is bonded in a tetrahedral geometry to four equivalent H(1) atoms. There are two inequivalent H sites. In the first H site, H(1) is bonded in a distorted single-bond geometry to three equivalent Cs(2) and one Mn(1) atom. In the second H site, H(2) is bonded to two equivalent Cs(1) and four equivalent Cs(2) atoms to form corner-sharing HCs6 octahedra. The corner-sharing octahedral tilt angles range from 0-31°. is represented by the CIF card [CIF]
data_Cs3MnH5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.616
_cell_length_b   8.616
_cell_length_c   8.616
_cell_angle_alpha   122.110
_cell_angle_beta   122.110
_cell_angle_gamma   86.381
_symmetry_Int_Tables_number   1
_cell_volume   436.928
_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  0.250  0.250  0.000  1.0
  Cs  Cs1  1  0.750  0.750  0.000  1.0
  Cs  Cs2  1  0.181  0.681  0.863  1.0
  Cs  Cs3  1  0.819  0.319  0.137  1.0
  Cs  Cs4  1  0.681  0.819  0.500  1.0
  Cs  Cs5  1  0.319  0.181  0.500  1.0
  Mn  Mn6  1  0.250  0.750  0.500  1.0
  Mn  Mn7  1  0.750  0.250  0.500  1.0
  H  H8  1  0.455  0.955  0.740  1.0
  H  H9  1  0.215  0.715  0.260  1.0
  H  H10  1  0.955  0.215  0.500  1.0
  H  H11  1  0.715  0.455  0.500  1.0
  H  H12  1  0.545  0.045  0.260  1.0
  H  H13  1  0.785  0.285  0.740  1.0
  H  H14  1  0.045  0.785  0.500  1.0
  H  H15  1  0.285  0.545  0.500  1.0
  H  H16  1  0.500  0.500  1.000  1.0
  H  H17  1  0.000  0.000  0.000  1.0
[/CIF]
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