Materials Data on Li3AlNiO4 by Materials Project
Li3NiAlO4 crystallizes in the tetragonal I4_1/a 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 distorted LiO4 trigonal pyramids that share corners with four equivalent AlO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.95–2.00 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.61 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.18 Å. Ni2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.93 Å) and two longer (1.94 Å) Ni–O bond length. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four equivalent LiO4 trigonal pyramids. There are a spread of Al–O bond distances ranging from 1.75–1.79 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, one Ni2+, and one Al3+ atom to form a mixture of edge and corner-sharing OLi3AlNi trigonal bipyramids. In the second O2- site, O2- is bonded to three Li1+, one Ni2+, and one Al3+ atom to form a mixture of distorted edge and corner-sharing OLi3AlNi trigonal bipyramids. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+, one Ni2+, and one Al3+ atom. In the fourth O2- site, O2- is bonded to three Li1+, one Ni2+, and one Al3+ atom to form a mixture of distorted edge and corner-sharing OLi3AlNi trigonal bipyramids.
- 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:
- 1299809
- Report Number(s):
- mp-770491
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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