Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Li4ZrO4”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

2 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Li4ZrO4 by Materials Project

Li4ZrO4 crystallizes in the orthorhombic Cmcm 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 ZrO4 tetrahedra, corners with six LiO4 tetrahedra, and edges with three LiO4 tetrahedra. There is two shorter (1.97 Å) and two longer (1.99 Å) Li–O bond length. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four equivalent ZrO4 tetrahedra, corners with six LiO4 tetrahedra, and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.99–2.19 Å. Zr4+ is bonded to four O2- atoms to form ZrO4 tetrahedra that share corners with sixteen LiO4 tetrahedra. There are two shorter (2.00 Å) and two longer (2.01 Å) Zr–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and one Zr4+ atom to form distorted corner-sharing OLi4Zr trigonal bipyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one Zr4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4ZrO4 by Materials Project

Li4ZrO4 is Aluminum carbonitride-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.03–2.69 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.00–2.33 Å. In the third Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.33 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.89–2.00 Å. Zr4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Zr–O bond distances ranging from 1.98–2.05 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to five Li1+ and one Zr4+ atom. In the second O2- site, O2- is bonded to three Li1+ and one Zr4+ atom to form distorted OLi3Zr tetrahedra that share corners with six equivalent OLi5Zr octahedra, corners with two equivalent OLi4Zr trigonal bipyramids, and an edgeedge with one OLi3Zr tetrahedra. The corner-sharing octahedra tilt angles range from 51–78°. In the third O2- site, O2- is bonded to four Li1+ and one Zr4+ atom to form OLi4Zr trigonal bipyramids that share a cornercorner with one OLi5Zr octahedra, corners with two equivalent OLi3Zr tetrahedra, corners with two equivalent OLi4Zr trigonal bipyramids, and edges with two equivalent OLi5Zr octahedra. The corner-sharing octahedral tilt angles are 79°. In the fourth O2- site, O2- is bonded to five Li1+ and one Zr4+ atom to form distorted OLi5Zr octahedra that share corners with six equivalent OLi3Zr tetrahedra, a cornercorner with one OLi4Zr trigonal bipyramid, an edgeedge with one OLi5Zr octahedra, and edges with two equivalent OLi4Zr trigonal bipyramids.

36 MATERIALS SCIENCE↗