Li3BH6 crystallizes in the trigonal R-3 space group. Li(1) is bonded in a 8-coordinate geometry to one B(2), three equivalent H(1), and four equivalent H(2) atoms. There are two inequivalent B sites. In the first B site, B(1) is bonded in an octahedral geometry to six equivalent H(1) atoms. In the second B site, B(2) is bonded in a 6-coordinate geometry to six equivalent Li(1) atoms. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to three equivalent Li(1) and one B(1) atom. In the second H site, H(2) is bonded in a distorted see-saw-like geometry to four equivalent Li(1) atoms.
Li3BH6 crystallizes in the trigonal R-3 space group. Li(1) is bonded in a 8-coordinate geometry to one B(2), three equivalent H(1), and four equivalent H(2) atoms. The Li(1)-B(2) bond length is 2.53 Å. There are a spread of Li(1)-H(1) bond distances ranging from 2.18-2.24 Å. There are a spread of Li(1)-H(2) bond distances ranging from 1.93-2.05 Å. There are two inequivalent B sites. In the first B site, B(1) is bonded in an octahedral geometry to six equivalent H(1) atoms. All B(1)-H(1) bond lengths are 1.30 Å. In the second B site, B(2) is bonded in a 6-coordinate geometry to six equivalent Li(1) atoms. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to three equivalent Li(1) and one B(1) atom. In the second H site, H(2) is bonded in a distorted see-saw-like geometry to four equivalent Li(1) atoms.