Materials Data on LiBeH3 by Materials Project
LiBeH3 is Esseneite-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six H1- atoms to form LiH6 octahedra that share corners with six equivalent BeH4 tetrahedra and edges with two equivalent LiH6 octahedra. There are a spread of Li–H bond distances ranging from 1.86–1.96 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six H1- atoms. There are a spread of Li–H bond distances ranging from 1.92–2.20 Å. Be2+ is bonded to four H1- atoms to form BeH4 tetrahedra that share corners with three equivalent LiH6 octahedra and corners with two equivalent BeH4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–63°. There is two shorter (1.41 Å) and two longer (1.49 Å) Be–H bond length. There are three inequivalent H1- sites. In the first H1- site, H1- is bonded to three Li1+ and one Be2+ atom to form a mixture of distorted edge and corner-sharing HLi3Be tetrahedra. In the second H1- site, H1- is bonded in a distorted T-shaped geometry to two Li1+ and one Be2+ atom. In the third H1- site, H1- is bonded in a 2-coordinate geometry to one Li1+ and two equivalent Be2+ atoms.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1315553
- Report Number(s):
- mp-977298
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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Materials Data on LiBeH3 by Materials Project
Materials Data on LiBeH3 by Materials Project