Materials Data on Li2NiBO4 by Materials Project
Li2NiBO4 is beta beryllia-derived structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra, corners with four equivalent NiO4 tetrahedra, and corners with four equivalent BO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.91–1.96 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra, corners with four equivalent NiO4 tetrahedra, and corners with four equivalent BO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.06 Å. Ni3+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with four equivalent BO4 tetrahedra and corners with eight LiO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 1.85–1.89 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with four equivalent NiO4 tetrahedra and corners with eight LiO4 tetrahedra. There is two shorter (1.49 Å) and two longer (1.50 Å) B–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one Ni3+, and one B3+ atom to form distorted corner-sharing OLi2NiB tetrahedra. In the second O2- site, O2- is bonded to two Li1+, one Ni3+, and one B3+ atom to form distorted corner-sharing OLi2NiB tetrahedra. In the third O2- site, O2- is bonded to two Li1+, one Ni3+, and one B3+ atom to form distorted corner-sharing OLi2NiB tetrahedra. In the fourth O2- site, O2- is bonded to two Li1+, one Ni3+, and one B3+ atom to form distorted corner-sharing OLi2NiB tetrahedra.
- 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:
- 1300281
- Report Number(s):
- mp-771080
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
Similar Records
Materials Data on Li3Ni(BO3)2 by Materials Project
Materials Data on RbLi2Ni2(BO3)3 by Materials Project