Materials Data on Li3Al(BO3)2 by Materials Project
Li3AlB2O6 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 to four O2- atoms to form LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with three equivalent AlO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.03 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra, corners with four LiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.05 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra, corners with four LiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.90–2.33 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with six LiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.81 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.41 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.43 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and one B3+ atom to form distorted OLi3B tetrahedra that share a cornercorner with one OLi2AlB tetrahedra, corners with three equivalent OLi3B trigonal pyramids, and an edgeedge with one OLi3B tetrahedra. In the second O2- site, O2- is bonded to two Li1+, one Al3+, and one B3+ atom to form corner-sharing OLi2AlB tetrahedra. In the third O2- site, O2- is bonded to three Li1+ and one B3+ atom to form distorted corner-sharing OLi3B trigonal pyramids. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Al3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Al3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Al3+, and one B3+ atom.
- 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:
- 1277666
- Report Number(s):
- mp-6097
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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Materials Data on Li3Al(BO3)2 by Materials Project
Materials Data on Li3Al(BO3)2 by Materials Project