The compound described by NaK(BH4)2 crystallizes in the trigonal P3m1 space group. K(1) is bonded in a 12-coordinate geometry to three equivalent H(1), three equivalent H(2), and six equivalent H(4) atoms. Na(1) is bonded in a 9-coordinate geometry to three equivalent H(4) and six equivalent H(3) atoms. There are two inequivalent B sites. In the first B site, B(1) is bonded in a tetrahedral geometry to one H(1) and three equivalent H(4) atoms. In the second B site, B(2) is bonded in a tetrahedral geometry to one H(2) and three equivalent H(3) atoms. There are four inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to three equivalent K(1) and one B(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to three equivalent K(1) and one B(2) atom. In the third H site, H(3) is bonded in a distorted single-bond geometry to two equivalent Na(1) and one B(2) atom. In the fourth H site, H(4) is bonded in a distorted single-bond geometry to two equivalent K(1), one Na(1), and one B(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_KNa(BH4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.703
_cell_length_b   4.703
_cell_length_c   7.294
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   139.753
_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
  K  K0  1  0.000  0.000  0.159  1.0
  Na  Na1  1  0.333  0.667  0.689  1.0
  B  B2  1  0.333  0.667  0.340  1.0
  B  B3  1  0.667  0.333  0.849  1.0
  H  H4  1  0.333  0.667  0.171  1.0
  H  H5  1  0.667  0.333  0.017  1.0
  H  H6  1  0.809  0.618  0.792  1.0
  H  H7  1  0.476  0.952  0.394  1.0
  H  H8  1  0.809  0.191  0.792  1.0
  H  H9  1  0.382  0.191  0.792  1.0
  H  H10  1  0.048  0.524  0.394  1.0
  H  H11  1  0.476  0.524  0.394  1.0
[/CIF]
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The compound described by NaK(BH4)2 crystallizes in the trigonal P3m1 space group. K(1) is bonded in a 12-coordinate geometry to three equivalent H(1), three equivalent H(2), and six equivalent H(4) atoms. Na(1) is bonded in a 9-coordinate geometry to three equivalent H(4) and six equivalent H(3) atoms. There are two inequivalent B sites. In the first B site, B(1) is bonded in a tetrahedral geometry to one H(1) and three equivalent H(4) atoms. In the second B site, B(2) is bonded in a tetrahedral geometry to one H(2) and three equivalent H(3) atoms. There are four inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to three equivalent K(1) and one B(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to three equivalent K(1) and one B(2) atom. In the third H site, H(3) is bonded in a distorted single-bond geometry to two equivalent Na(1) and one B(2) atom. In the fourth H site, H(4) is bonded in a distorted single-bond geometry to two equivalent K(1), one Na(1), and one B(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_KNa(BH4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.703
_cell_length_b   4.703
_cell_length_c   7.294
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   139.753
_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
  K  K0  1  0.000  0.000  0.159  1.0
  Na  Na1  1  0.333  0.667  0.689  1.0
  B  B2  1  0.333  0.667  0.340  1.0
  B  B3  1  0.667  0.333  0.849  1.0
  H  H4  1  0.333  0.667  0.171  1.0
  H  H5  1  0.667  0.333  0.017  1.0
  H  H6  1  0.809  0.618  0.792  1.0
  H  H7  1  0.476  0.952  0.394  1.0
  H  H8  1  0.809  0.191  0.792  1.0
  H  H9  1  0.382  0.191  0.792  1.0
  H  H10  1  0.048  0.524  0.394  1.0
  H  H11  1  0.476  0.524  0.394  1.0
[/CIF]
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