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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Li2ZrO3 by Materials Project

Li2ZrO3 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent ZrO6 octahedra, corners with four LiO6 octahedra, edges with five equivalent ZrO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of Li–O bond distances ranging from 2.17–2.26 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent ZrO6 octahedra, corners with four LiO6 octahedra, edges with five equivalent ZrO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of Li–O bond distances ranging from 2.08–2.41 Å. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two equivalent ZrO6 octahedra, corners with four LiO6 octahedra, edges with two equivalent ZrO6 octahedra, and edges with ten LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of Zr–O bond distances ranging from 2.11–2.15 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and two equivalent Zr4+ atoms to form a mixture of edge and corner-sharing OLi4Zr2 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. In the second O2- site, O2- is bonded to four Li1+ and two equivalent Zr4+ atoms to form a mixture of edge and corner-sharing OLi4Zr2 octahedra. The corner-sharing octahedra tilt angles range from 0–8°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Zr2O5 by Materials Project

Li2Zr2O5 crystallizes in the orthorhombic Pnna space group. The structure is three-dimensional. Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.38 Å. Zr4+ is bonded to six O2- atoms to form a mixture of distorted face, edge, and corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 18–52°. There are a spread of Zr–O bond distances ranging from 2.00–2.34 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Zr4+ atoms. In the second O2- site, O2- is bonded to four equivalent Li1+ and two equivalent Zr4+ atoms to form distorted OLi4Zr2 octahedra that share edges with two equivalent OLi4Zr2 octahedra and edges with three equivalent OLi2Zr2 tetrahedra. In the third O2- site, O2- is bonded to two equivalent Li1+ and two equivalent Zr4+ atoms to form distorted edge-sharing OLi2Zr2 tetrahedra. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent Zr4+ atoms.

36 MATERIALS SCIENCE↗