Materials Data on LiSmO2 by Materials Project
LiSmO2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal pyramids that share corners with four equivalent SmO7 pentagonal bipyramids, corners with two equivalent LiO5 trigonal pyramids, edges with five equivalent SmO7 pentagonal bipyramids, edges with three equivalent LiO5 trigonal pyramids, and a faceface with one SmO7 pentagonal bipyramid. There are a spread of Li–O bond distances ranging from 1.91–2.76 Å. Sm3+ is bonded to seven O2- atoms to form distorted SmO7 pentagonal bipyramids that share corners with four equivalent SmO7 pentagonal bipyramids, corners with four equivalent LiO5 trigonal pyramids, edges with seven equivalent SmO7 pentagonal bipyramids, edges with five equivalent LiO5 trigonal pyramids, and a faceface with one LiO5 trigonal pyramid. There are a spread of Sm–O bond distances ranging from 2.35–2.52 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Li1+ and three equivalent Sm3+ atoms. In the second O2- site, O2- is bonded to two equivalent Li1+ and four equivalent Sm3+ atoms to form a mixture of distorted edge, corner, and face-sharing OLi2Sm4 octahedra. The corner-sharing octahedra tilt angles range from 58–60°.