Materials Data on LiBH2 by Materials Project
LiBH2 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of two LiBH2 ribbons oriented in the (1, 0, 0) direction. Li1+ is bonded in a 1-coordinate geometry to two H1+ atoms. There is one shorter (1.73 Å) and one longer (1.99 Å) Li–H bond length. B3- is bonded in a 4-coordinate geometry to four H1+ atoms. There are a spread of B–H bond distances ranging from 1.23–1.56 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a 2-coordinate geometry to one Li1+ and one B3- atom. In the second H1+ site, H1+ is bonded to one Li1+ and three equivalent B3- atoms to form a mixture of distorted corner and edge-sharing HLiB3 trigonal pyramids.
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