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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on LiDyO2 by Materials Project

LiDyO2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.01 Å. Dy3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing DyO6 octahedra. The corner-sharing octahedra tilt angles range from 18–37°. There are a spread of Dy–O bond distances ranging from 2.22–2.36 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+ and three equivalent Dy3+ atoms to form distorted OLi2Dy3 square pyramids that share corners with two equivalent OLi2Dy3 square pyramids, corners with seven equivalent OLiDy3 tetrahedra, edges with three equivalent OLi2Dy3 square pyramids, and edges with two equivalent OLiDy3 tetrahedra. In the second O2- site, O2- is bonded to one Li1+ and three equivalent Dy3+ atoms to form distorted OLiDy3 tetrahedra that share corners with seven equivalent OLi2Dy3 square pyramids, corners with four equivalent OLiDy3 tetrahedra, edges with two equivalent OLi2Dy3 square pyramids, and an edgeedge with one OLiDy3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiDyO2 by Materials Project

LiDyO2 is Ilmenite-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with six equivalent DyO6 octahedra, corners with two equivalent LiO4 tetrahedra, edges with three equivalent DyO6 octahedra, and edges with two equivalent LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–75°. There are a spread of Li–O bond distances ranging from 1.94–2.17 Å. Dy3+ is bonded to six O2- atoms to form DyO6 octahedra that share corners with four equivalent DyO6 octahedra, corners with six equivalent LiO4 tetrahedra, edges with four equivalent DyO6 octahedra, and edges with three equivalent LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Dy–O bond distances ranging from 2.22–2.42 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three equivalent Dy3+ atoms to form distorted OLiDy3 trigonal pyramids that share corners with six equivalent OLi3Dy3 octahedra, corners with six equivalent OLiDy3 trigonal pyramids, and edges with three equivalent OLi3Dy3 octahedra. The corner-sharing octahedra tilt angles range from 0–82°. In the second O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Dy3+ atoms to form distorted OLi3Dy3 octahedra that share corners with six equivalent OLiDy3 trigonal pyramids, edges with six equivalent OLi3Dy3 octahedra, and edges with three equivalent OLiDy3 trigonal pyramids.

36 MATERIALS SCIENCE↗