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.
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. The K(1)-H(2) bond length is 2.82 Å. Both K(1)-H(1) bond lengths are 2.91 Å. Both K(1)-H(5) bond lengths are 2.73 Å. Both K(1)-H(6) bond lengths are 2.81 Å. There are two shorter (2.81 Å) and one longer (2.94 Å) K(1)-H(3) bond length. There are two shorter (2.97 Å) and two longer (3.05 Å) K(1)-H(4) bond lengths. 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. The Li(1)-H(5) bond length is 2.08 Å. The Li(1)-H(6) bond length is 2.18 Å. Both Li(1)-H(1) bond lengths are 1.95 Å. Both Li(1)-H(4) bond lengths are 2.08 Å. 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. The B(1)-H(2) bond length is 1.22 Å. The B(1)-H(3) bond length is 1.23 Å. Both B(1)-H(1) bond lengths are 1.23 Å. 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. The B(2)-H(5) bond length is 1.22 Å. The B(2)-H(6) bond length is 1.23 Å. Both B(2)-H(4) bond lengths are 1.23 Å. 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.