DOE OSTI2020
Li3BH6 is Sylvanite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six H atoms. There are a spread of Li–H bond distances ranging from 1.81–1.99 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six H atoms. There are a spread of Li–H bond distances ranging from 1.80–1.97 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six H atoms. There are a spread of Li–H bond distances ranging from 1.81–2.01 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in an octahedral geometry to six H atoms. There is four shorter (1.44 Å) and two longer (1.45 Å) B–H bond length. In the second B3- site, B3- is bonded in an octahedral geometry to six H atoms. There is four shorter (1.45 Å) and two longer (1.47 Å) B–H bond length. There are six inequivalent H sites. In the first H site, H is bonded in a 4-coordinate geometry to three Li1+ and one B3- atom. In the second H site, H is bonded to three Li1+ and one B3- atom to form a mixture of distorted edge and corner-sharing HLi3B trigonal pyramids. In the third H site, H is bonded in a 4-coordinate geometry to three Li1+ and one B3- atom. In the fourth H site, H is bonded to three Li1+ and one B3- atom to form a mixture of distorted edge and corner-sharing HLi3B trigonal pyramids. In the fifth H site, H is bonded in a 3-coordinate geometry to three Li1+ and one B3- atom. In the sixth H site, H is bonded in a 4-coordinate geometry to three Li1+ and one B3- atom.