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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on LiGdO2 by Materials Project

LiGdO2 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 GdO6 octahedra, corners with two equivalent LiO4 tetrahedra, edges with three equivalent GdO6 octahedra, and edges with two equivalent LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–73°. There are a spread of Li–O bond distances ranging from 1.93–2.19 Å. Gd3+ is bonded to six O2- atoms to form GdO6 octahedra that share corners with four equivalent GdO6 octahedra, corners with six equivalent LiO4 tetrahedra, edges with four equivalent GdO6 octahedra, and edges with three equivalent LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Gd–O bond distances ranging from 2.26–2.46 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Gd3+ atoms to form distorted OLi3Gd3 octahedra that share corners with six equivalent OLiGd3 trigonal pyramids, edges with six equivalent OLi3Gd3 octahedra, and edges with three equivalent OLiGd3 trigonal pyramids. In the second O2- site, O2- is bonded to one Li1+ and three equivalent Gd3+ atoms to form distorted OLiGd3 trigonal pyramids that share corners with six equivalent OLi3Gd3 octahedra, corners with six equivalent OLiGd3 trigonal pyramids, and edges with three equivalent OLi3Gd3 octahedra. The corner-sharing octahedra tilt angles range from 1–81°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3GdO3 by Materials Project

Li3GdO3 crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four GdO6 octahedra, corners with six LiO4 tetrahedra, edges with two GdO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–57°. There are a spread of Li–O bond distances ranging from 1.97–2.18 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four GdO6 octahedra, corners with six LiO4 tetrahedra, edges with two GdO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–57°. There are a spread of Li–O bond distances ranging from 1.97–2.19 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four GdO6 octahedra, corners with six LiO4 tetrahedra, edges with two GdO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–57°. There are a spread of Li–O bond distances ranging from 1.97–2.18 Å. There are three inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to six O2- atoms to form GdO6 octahedra that share corners with twelve LiO4 tetrahedra, edges with three GdO6 octahedra, and edges with six LiO4 tetrahedra. There are two shorter (2.32 Å) and four longer (2.33 Å) Gd–O bond lengths. In the second Gd3+ site, Gd3+ is bonded to six O2- atoms to form GdO6 octahedra that share corners with twelve LiO4 tetrahedra, edges with three equivalent GdO6 octahedra, and edges with six LiO4 tetrahedra. There are three shorter (2.33 Å) and three longer (2.34 Å) Gd–O bond lengths. In the third Gd3+ site, Gd3+ is bonded to six equivalent O2- atoms to form GdO6 octahedra that share corners with twelve LiO4 tetrahedra, edges with three equivalent GdO6 octahedra, and edges with six equivalent LiO4 tetrahedra. All Gd–O bond lengths are 2.34 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and two Gd3+ atoms to form a mixture of distorted edge and corner-sharing OLi4Gd2 pentagonal pyramids. In the second O2- site, O2- is bonded to four Li1+ and two Gd3+ atoms to form a mixture of distorted edge and corner-sharing OLi4Gd2 pentagonal pyramids. In the third O2- site, O2- is bonded to four Li1+ and two Gd3+ atoms to form a mixture of distorted edge and corner-sharing OLi4Gd2 pentagonal pyramids.

36 MATERIALS SCIENCE↗