The material structure described by LiK(BH4)2 crystallizes in the orthorhombic Pnma space group. K(1) is bonded in a 14-coordinate geometry to one H(2), two equivalent H(1), two equivalent H(5), two equivalent H(6), three equivalent H(3), and four equivalent H(4) atoms. Li(1) is bonded in a 6-coordinate geometry to one H(5), one H(6), two equivalent H(1), and two equivalent H(4) atoms. There are two inequivalent B sites. In the first B site, B(1) is bonded in a tetrahedral geometry to one H(2), one H(3), and two equivalent H(1) atoms. In the second B site, B(2) is bonded in a tetrahedral geometry to one H(5), one H(6), and two equivalent H(4) atoms. There are six inequivalent H sites. In the first H site, H(4) is bonded in a distorted L-shaped geometry to two equivalent K(1), one Li(1), and one B(2) atom. In the second H site, H(5) is bonded in a 4-coordinate geometry to two equivalent K(1), one Li(1), and one B(2) atom. In the third H site, H(6) is bonded in a distorted single-bond geometry to two equivalent K(1), one Li(1), and one B(2) atom. In the fourth H site, H(1) is bonded in a distorted water-like geometry to one K(1), one Li(1), and one B(1) atom. In the fifth H site, H(2) is bonded in a single-bond geometry to one K(1) and one B(1) atom. In the sixth H site, H(3) is bonded in a single-bond geometry to three equivalent K(1) and one B(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_KLi(BH4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.405
_cell_length_b   7.897
_cell_length_c   14.093
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   490.294
_cell_formula_units_Z   4
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  0.750  0.160  0.371  1.0
  K  K1  1  0.750  0.660  0.129  1.0
  K  K2  1  0.250  0.840  0.629  1.0
  K  K3  1  0.250  0.340  0.871  1.0
  Li  Li4  1  0.750  0.312  0.638  1.0
  Li  Li5  1  0.750  0.812  0.862  1.0
  Li  Li6  1  0.250  0.688  0.362  1.0
  Li  Li7  1  0.250  0.188  0.138  1.0
  B  B8  1  0.750  0.254  0.047  1.0
  B  B9  1  0.750  0.754  0.453  1.0
  B  B10  1  0.250  0.746  0.953  1.0
  B  B11  1  0.250  0.246  0.547  1.0
  B  B12  1  0.750  0.571  0.738  1.0
  B  B13  1  0.750  0.071  0.762  1.0
  B  B14  1  0.250  0.429  0.262  1.0
  B  B15  1  0.250  0.929  0.238  1.0
  H  H16  1  0.526  0.166  0.030  1.0
  H  H17  1  0.974  0.666  0.470  1.0
  H  H18  1  0.026  0.834  0.970  1.0
  H  H19  1  0.474  0.334  0.530  1.0
  H  H20  1  0.474  0.834  0.970  1.0
  H  H21  1  0.026  0.334  0.530  1.0
  H  H22  1  0.974  0.166  0.030  1.0
  H  H23  1  0.526  0.666  0.470  1.0
  H  H24  1  0.750  0.303  0.129  1.0
  H  H25  1  0.750  0.803  0.371  1.0
  H  H26  1  0.250  0.697  0.871  1.0
  H  H27  1  0.250  0.197  0.629  1.0
  H  H28  1  0.750  0.377  0.993  1.0
  H  H29  1  0.750  0.877  0.507  1.0
  H  H30  1  0.250  0.623  0.007  1.0
  H  H31  1  0.250  0.123  0.493  1.0
  H  H32  1  0.520  0.510  0.702  1.0
  H  H33  1  0.980  0.010  0.798  1.0
  H  H34  1  0.020  0.490  0.298  1.0
  H  H35  1  0.480  0.990  0.202  1.0
  H  H36  1  0.480  0.490  0.298  1.0
  H  H37  1  0.020  0.990  0.202  1.0
  H  H38  1  0.980  0.510  0.702  1.0
  H  H39  1  0.520  0.010  0.798  1.0
  H  H40  1  0.750  0.723  0.723  1.0
  H  H41  1  0.750  0.223  0.777  1.0
  H  H42  1  0.250  0.277  0.277  1.0
  H  H43  1  0.250  0.777  0.223  1.0
  H  H44  1  0.750  0.545  0.824  1.0
  H  H45  1  0.750  0.045  0.676  1.0
  H  H46  1  0.250  0.455  0.176  1.0
  H  H47  1  0.250  0.955  0.324  1.0
[/CIF]
.
The material structure described by LiK(BH4)2 crystallizes in the orthorhombic Pnma space group. K(1) is bonded in a 14-coordinate geometry to one H(2), two equivalent H(1), two equivalent H(5), two equivalent H(6), three equivalent H(3), and four equivalent H(4) atoms. Li(1) is bonded in a 6-coordinate geometry to one H(5), one H(6), two equivalent H(1), and two equivalent H(4) atoms. There are two inequivalent B sites. In the first B site, B(1) is bonded in a tetrahedral geometry to one H(2), one H(3), and two equivalent H(1) atoms. In the second B site, B(2) is bonded in a tetrahedral geometry to one H(5), one H(6), and two equivalent H(4) atoms. There are six inequivalent H sites. In the first H site, H(4) is bonded in a distorted L-shaped geometry to two equivalent K(1), one Li(1), and one B(2) atom. In the second H site, H(5) is bonded in a 4-coordinate geometry to two equivalent K(1), one Li(1), and one B(2) atom. In the third H site, H(6) is bonded in a distorted single-bond geometry to two equivalent K(1), one Li(1), and one B(2) atom. In the fourth H site, H(1) is bonded in a distorted water-like geometry to one K(1), one Li(1), and one B(1) atom. In the fifth H site, H(2) is bonded in a single-bond geometry to one K(1) and one B(1) atom. In the sixth H site, H(3) is bonded in a single-bond geometry to three equivalent K(1) and one B(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_KLi(BH4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.405
_cell_length_b   7.897
_cell_length_c   14.093
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   490.294
_cell_formula_units_Z   4
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  0.750  0.160  0.371  1.0
  K  K1  1  0.750  0.660  0.129  1.0
  K  K2  1  0.250  0.840  0.629  1.0
  K  K3  1  0.250  0.340  0.871  1.0
  Li  Li4  1  0.750  0.312  0.638  1.0
  Li  Li5  1  0.750  0.812  0.862  1.0
  Li  Li6  1  0.250  0.688  0.362  1.0
  Li  Li7  1  0.250  0.188  0.138  1.0
  B  B8  1  0.750  0.254  0.047  1.0
  B  B9  1  0.750  0.754  0.453  1.0
  B  B10  1  0.250  0.746  0.953  1.0
  B  B11  1  0.250  0.246  0.547  1.0
  B  B12  1  0.750  0.571  0.738  1.0
  B  B13  1  0.750  0.071  0.762  1.0
  B  B14  1  0.250  0.429  0.262  1.0
  B  B15  1  0.250  0.929  0.238  1.0
  H  H16  1  0.526  0.166  0.030  1.0
  H  H17  1  0.974  0.666  0.470  1.0
  H  H18  1  0.026  0.834  0.970  1.0
  H  H19  1  0.474  0.334  0.530  1.0
  H  H20  1  0.474  0.834  0.970  1.0
  H  H21  1  0.026  0.334  0.530  1.0
  H  H22  1  0.974  0.166  0.030  1.0
  H  H23  1  0.526  0.666  0.470  1.0
  H  H24  1  0.750  0.303  0.129  1.0
  H  H25  1  0.750  0.803  0.371  1.0
  H  H26  1  0.250  0.697  0.871  1.0
  H  H27  1  0.250  0.197  0.629  1.0
  H  H28  1  0.750  0.377  0.993  1.0
  H  H29  1  0.750  0.877  0.507  1.0
  H  H30  1  0.250  0.623  0.007  1.0
  H  H31  1  0.250  0.123  0.493  1.0
  H  H32  1  0.520  0.510  0.702  1.0
  H  H33  1  0.980  0.010  0.798  1.0
  H  H34  1  0.020  0.490  0.298  1.0
  H  H35  1  0.480  0.990  0.202  1.0
  H  H36  1  0.480  0.490  0.298  1.0
  H  H37  1  0.020  0.990  0.202  1.0
  H  H38  1  0.980  0.510  0.702  1.0
  H  H39  1  0.520  0.010  0.798  1.0
  H  H40  1  0.750  0.723  0.723  1.0
  H  H41  1  0.750  0.223  0.777  1.0
  H  H42  1  0.250  0.277  0.277  1.0
  H  H43  1  0.250  0.777  0.223  1.0
  H  H44  1  0.750  0.545  0.824  1.0
  H  H45  1  0.750  0.045  0.676  1.0
  H  H46  1  0.250  0.455  0.176  1.0
  H  H47  1  0.250  0.955  0.324  1.0
[/CIF]
.