Materials Data on LiScO2 by Materials Project

Abstract

LiScO2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent ScO6 octahedra, corners with four equivalent LiO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with eight equivalent ScO6 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are four shorter (2.12 Å) and two longer (2.56 Å) Li–O bond lengths. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent ScO6 octahedra, edges with four equivalent ScO6 octahedra, and edges with eight equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are four shorter (2.12 Å) and two longer (2.14 Å) Sc–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Sc3+ atoms to form a mixture of distorted corner and edge-sharing OLi3Sc3 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the second O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Sc3+ atoms to form a mixture of distorted corner and edge-sharing OLi3Sc3 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the third O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Sc3+ atoms to form a mixture of distorted corner and edge-sharing OLi3Sc3 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are two shorter (2.12 Å) and one longer (2.56 Å) O–Li bond lengths. In the fourth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Sc3+ atoms to form a mixture of distorted corner and edge-sharing OLi3Sc3 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are two shorter (2.12 Å) and one longer (2.56 Å) O–Li bond lengths. There are two shorter (2.12 Å) and one longer (2.14 Å) O–Sc bond lengths.