LiBH4 crystallizes in the orthorhombic Pnma space group. Li(1) is bonded in a 7-coordinate geometry to two equivalent H(1), two equivalent H(3), and three equivalent H(2) atoms. B(1) is bonded in a tetrahedral geometry to one H(2), one H(3), and two equivalent H(1) atoms. There are three inequivalent H sites. In the first H site, H(1) is bonded in a distorted water-like geometry to one Li(1) and one B(1) atom. In the second H site, H(2) is bonded in a 4-coordinate geometry to three equivalent Li(1) and one B(1) atom. In the third H site, H(3) is bonded in a T-shaped geometry to two equivalent Li(1) and one B(1) atom.
LiBH4 crystallizes in the orthorhombic Pnma space group. Li(1) is bonded in a 7-coordinate geometry to two equivalent H(1), two equivalent H(3), and three equivalent H(2) atoms. Both Li(1)-H(1) bond lengths are 1.96 Å. There is one shorter (1.97 Å) and one longer (1.99 Å) Li(1)-H(3) bond length. There is one shorter (2.13 Å) and two longer (2.23 Å) Li(1)-H(2) bond lengths. 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 1.22 Å. Both B(1)-H(1) bond lengths are 1.22 Å. There are three inequivalent H sites. In the first H site, H(1) is bonded in a distorted water-like geometry to one Li(1) and one B(1) atom. In the second H site, H(2) is bonded in a 4-coordinate geometry to three equivalent Li(1) and one B(1) atom. In the third H site, H(3) is bonded in a T-shaped geometry to two equivalent Li(1) and one B(1) atom.