Materials Data on La3YSb3 by Materials Project

Abstract

La3YSb3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three inequivalent La2+ sites. In the first La2+ site, La2+ is bonded to six Sb3- atoms to form distorted LaSb6 octahedra that share corners with six equivalent YSb6 octahedra, corners with nine LaSb6 octahedra, edges with six LaSb6 octahedra, faces with two equivalent YSb6 octahedra, and faces with three LaSb6 octahedra. The corner-sharing octahedra tilt angles range from 21–50°. There are a spread of La–Sb bond distances ranging from 3.23–3.47 Å. In the second La2+ site, La2+ is bonded to six Sb3- atoms to form distorted LaSb6 octahedra that share corners with two equivalent YSb6 octahedra, corners with thirteen LaSb6 octahedra, edges with two equivalent YSb6 octahedra, edges with four equivalent LaSb6 octahedra, faces with two equivalent YSb6 octahedra, and faces with three LaSb6 octahedra. The corner-sharing octahedra tilt angles range from 15–52°. There are a spread of La–Sb bond distances ranging from 3.19–3.48 Å. In the third La2+ site, La2+ is bonded to six Sb3- atoms to form distorted LaSb6 octahedra that share corners with four equivalent YSb6 octahedra, corners with eleven LaSb6 octahedra, edges with two equivalent LaSb6 octahedra, edges with four equivalent YSb6 octahedra, and faces with five LaSb6 octahedra. The corner-sharing octahedra tilt angles range from 17–52°. There are a spread of La–Sb bond distances ranging from 3.20–3.51 Å. Y3+ is bonded to six Sb3- atoms to form distorted YSb6 octahedra that share corners with three equivalent YSb6 octahedra, corners with twelve LaSb6 octahedra, edges with six LaSb6 octahedra, a faceface with one YSb6 octahedra, and faces with four LaSb6 octahedra. The corner-sharing octahedra tilt angles range from 19–50°. There are a spread of Y–Sb bond distances ranging from 3.11–3.47 Å. There are four inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded to six La2+ and two equivalent Y3+ atoms to form a mixture of distorted face, edge, and corner-sharing SbLa6Y2 hexagonal bipyramids. In the second Sb3- site, Sb3- is bonded to six La2+ and two equivalent Y3+ atoms to form a mixture of distorted face, edge, and corner-sharing SbLa6Y2 hexagonal bipyramids. In the third Sb3- site, Sb3- is bonded in a 8-coordinate geometry to six La2+ and two equivalent Y3+ atoms. In the fourth Sb3- site, Sb3- is bonded to six La2+ and two equivalent Y3+ atoms to form a mixture of distorted face, edge, and corner-sharing SbLa6Y2 hexagonal bipyramids.