Materials Data on LiBeB by Materials Project
LiBeB crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 1-coordinate geometry to six Be2+ and three B3- atoms. There are a spread of Li–Be bond distances ranging from 2.13–2.18 Å. There are one shorter (2.07 Å) and two longer (2.36 Å) Li–B bond lengths. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four B3- atoms. There are two shorter (2.20 Å) and two longer (2.27 Å) Li–B bond lengths. In the third Li1+ site, Li1+ is bonded in a 2-coordinate geometry to four Be2+ and three B3- atoms. There are two shorter (2.18 Å) and two longer (2.19 Å) Li–Be bond lengths. There are two shorter (2.08 Å) and one longer (2.28 Å) Li–B bond lengths. There are two inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded in a distorted body-centered cubic geometry to four Li1+ and four B3- atoms. There are a spread of Be–B bond distances ranging from 2.06–2.43 Å. In the second Be2+ site, Be2+ is bonded in a distorted body-centered cubic geometry to four Li1+ and four B3- atoms. There are a spread of Be–B bond distances ranging from 2.01–2.22 Å. There are three inequivalent B3- sites. In the first B3- site, B3- is bonded in a 7-coordinate geometry to one Li1+ and six Be2+ atoms. In the second B3- site, B3- is bonded to four Li1+ and two equivalent B3- atoms to form distorted edge-sharing BLi4B2 tetrahedra. Both B–B bond lengths are 2.02 Å. In the third B3- site, B3- is bonded in a 4-coordinate geometry to seven Li1+, four Be2+, and two equivalent B3- 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:
- 1717249
- Report Number(s):
- mp-1102755
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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