Li(BH)4LiBH is alpha As structured and crystallizes in the trigonal R3m space group. The structure is zero-dimensional and consists of three Li(BH)4 clusters and three LiBH clusters. In each Li(BH)4 cluster, Li(1) is bonded in a 4-coordinate geometry to one H(3) and three equivalent H(1) atoms. There are two inequivalent B sites. In the first B site, B(2) is bonded in a distorted single-bond geometry to one H(1) atom. In the second B site, B(3) is bonded in a distorted single-bond geometry to one H(3) atom. There are two inequivalent H sites. In the first H site, H(1) is bonded in a water-like geometry to one Li(1) and one B(2) atom. In the second H site, H(3) is bonded in a linear geometry to one Li(1) and one B(3) atom. In each LiBH cluster, Li(2) is bonded in a single-bond geometry to one H(2) atom. B(1) is bonded in a distorted single-bond geometry to one H(2) atom. H(2) is bonded in a linear geometry to one Li(2) and one B(1) atom.
Li(BH)4LiBH is alpha As structured and crystallizes in the trigonal R3m space group. The structure is zero-dimensional and consists of three Li(BH)4 clusters and three LiBH clusters. In each Li(BH)4 cluster, Li(1) is bonded in a 4-coordinate geometry to one H(3) and three equivalent H(1) atoms. The Li(1)-H(3) bond length is 1.83 Å. All Li(1)-H(1) bond lengths are 1.88 Å. There are two inequivalent B sites. In the first B site, B(2) is bonded in a distorted single-bond geometry to one H(1) atom. The B(2)-H(1) bond length is 1.19 Å. In the second B site, B(3) is bonded in a distorted single-bond geometry to one H(3) atom. The B(3)-H(3) bond length is 1.18 Å. There are two inequivalent H sites. In the first H site, H(1) is bonded in a water-like geometry to one Li(1) and one B(2) atom. In the second H site, H(3) is bonded in a linear geometry to one Li(1) and one B(3) atom. In each LiBH cluster, Li(2) is bonded in a single-bond geometry to one H(2) atom. The Li(2)-H(2) bond length is 1.89 Å. B(1) is bonded in a distorted single-bond geometry to one H(2) atom. The B(1)-H(2) bond length is 1.20 Å. H(2) is bonded in a linear geometry to one Li(2) and one B(1) atom.