Materials Data on Li2AlNiO4 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1299757· OSTI ID:1299757

Li2NiAlO4 is beta beryllia-derived structured and crystallizes in the monoclinic P2_1/c 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 NiO4 tetrahedra, 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 1.94–2.03 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent NiO4 tetrahedra, corners with four equivalent AlO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one NiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.12 Å. Ni3+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra, 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 Ni–O bond distances ranging from 1.86–1.88 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra, corners with four equivalent NiO4 tetrahedra, and corners with four equivalent LiO4 trigonal pyramids. There is two shorter (1.78 Å) and two longer (1.79 Å) Al–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one Ni3+, and one Al3+ atom to form a mixture of edge and corner-sharing OLi2AlNi tetrahedra. In the second O2- site, O2- is bonded to two Li1+, one Ni3+, and one Al3+ atom to form a mixture of edge and corner-sharing OLi2AlNi tetrahedra. In the third O2- site, O2- is bonded to two Li1+, one Ni3+, and one Al3+ atom to form a mixture of distorted edge and corner-sharing OLi2AlNi trigonal pyramids. In the fourth O2- site, O2- is bonded to two Li1+, one Ni3+, and one Al3+ atom to form corner-sharing OLi2AlNi tetrahedra.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1299757
• Report Number(s): mp-770400
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Al-Li-Ni-O
Li2AlNiO4
crystal structure