The material described by Mn(BH4)2 crystallizes in the tetragonal P-4n2 space group. Mn(1) is bonded in a 8-coordinate geometry to four equivalent H(1) and four equivalent H(2) atoms. B(1) is bonded in a tetrahedral geometry to two equivalent H(1) and two equivalent H(2) atoms. There are two inequivalent H sites. In the first H site, H(1) is bonded in a distorted L-shaped geometry to one Mn(1) and one B(1) atom. In the second H site, H(2) is bonded in a distorted L-shaped geometry to one Mn(1) and one B(1) atom. is represented by the CIF card [CIF]
data_Mn(BH4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.600
_cell_length_b   5.600
_cell_length_c   5.953
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   186.674
_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
  Mn  Mn0  1  0.500  0.500  0.000  1.0
  Mn  Mn1  1  0.000  0.000  0.500  1.0
  B  B2  1  0.252  0.248  0.250  1.0
  B  B3  1  0.248  0.748  0.750  1.0
  B  B4  1  0.752  0.252  0.750  1.0
  B  B5  1  0.748  0.752  0.250  1.0
  H  H6  1  0.466  0.281  0.286  1.0
  H  H7  1  0.034  0.781  0.786  1.0
  H  H8  1  0.719  0.466  0.714  1.0
  H  H9  1  0.781  0.966  0.214  1.0
  H  H10  1  0.534  0.719  0.286  1.0
  H  H11  1  0.966  0.219  0.786  1.0
  H  H12  1  0.281  0.534  0.714  1.0
  H  H13  1  0.219  0.034  0.214  1.0
  H  H14  1  0.675  0.140  0.587  1.0
  H  H15  1  0.825  0.640  0.087  1.0
  H  H16  1  0.860  0.675  0.413  1.0
  H  H17  1  0.640  0.175  0.913  1.0
  H  H18  1  0.325  0.860  0.587  1.0
  H  H19  1  0.175  0.360  0.087  1.0
  H  H20  1  0.140  0.325  0.413  1.0
  H  H21  1  0.360  0.825  0.913  1.0
[/CIF]
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The material described by Mn(BH4)2 crystallizes in the tetragonal P-4n2 space group. Mn(1) is bonded in a 8-coordinate geometry to four equivalent H(1) and four equivalent H(2) atoms. B(1) is bonded in a tetrahedral geometry to two equivalent H(1) and two equivalent H(2) atoms. There are two inequivalent H sites. In the first H site, H(1) is bonded in a distorted L-shaped geometry to one Mn(1) and one B(1) atom. In the second H site, H(2) is bonded in a distorted L-shaped geometry to one Mn(1) and one B(1) atom. is represented by the CIF card [CIF]
data_Mn(BH4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.600
_cell_length_b   5.600
_cell_length_c   5.953
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   186.674
_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
  Mn  Mn0  1  0.500  0.500  0.000  1.0
  Mn  Mn1  1  0.000  0.000  0.500  1.0
  B  B2  1  0.252  0.248  0.250  1.0
  B  B3  1  0.248  0.748  0.750  1.0
  B  B4  1  0.752  0.252  0.750  1.0
  B  B5  1  0.748  0.752  0.250  1.0
  H  H6  1  0.466  0.281  0.286  1.0
  H  H7  1  0.034  0.781  0.786  1.0
  H  H8  1  0.719  0.466  0.714  1.0
  H  H9  1  0.781  0.966  0.214  1.0
  H  H10  1  0.534  0.719  0.286  1.0
  H  H11  1  0.966  0.219  0.786  1.0
  H  H12  1  0.281  0.534  0.714  1.0
  H  H13  1  0.219  0.034  0.214  1.0
  H  H14  1  0.675  0.140  0.587  1.0
  H  H15  1  0.825  0.640  0.087  1.0
  H  H16  1  0.860  0.675  0.413  1.0
  H  H17  1  0.640  0.175  0.913  1.0
  H  H18  1  0.325  0.860  0.587  1.0
  H  H19  1  0.175  0.360  0.087  1.0
  H  H20  1  0.140  0.325  0.413  1.0
  H  H21  1  0.360  0.825  0.913  1.0
[/CIF]
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