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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on K2Li2NiO4 by Materials Project

K2Li2NiO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.71–2.99 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.78–3.31 Å. There are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent NiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, an edgeedge with one NiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.97–2.02 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent NiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, an edgeedge with one NiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.96–2.06 Å. Ni4+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Ni–O bond distances ranging from 1.79–1.83 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three K1+, two Li1+, and one Ni4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three K1+, two Li1+, and one Ni4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, three Li1+, and one Ni4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four K1+, one Li1+, and one Ni4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Li3NiO4 by Materials Project

K2Li3NiO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 1-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.70–3.14 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.74–2.95 Å. There are three inequivalent Li1+ sites. In the first 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 1.95–2.20 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent NiO4 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 1.97–2.03 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent NiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, an edgeedge with one LiO4 tetrahedra, an edgeedge with one NiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.93–2.03 Å. Ni3+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Ni–O bond distances ranging from 1.86–1.93 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to five K1+, two Li1+, and one Ni3+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two K1+, four Li1+, and one Ni3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three K1+, three Li1+, and one Ni3+ atom. In the fourth O2- site, O2- is bonded in a 7-coordinate geometry to three K1+, three Li1+, and one Ni3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KLiNiO2 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KLiNiO2 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Li2NiO4 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗