Materials Data on La5YbS8 by Materials Project

Abstract

YbLa5S8 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Yb2+ is bonded to eight S2- atoms to form distorted YbS8 hexagonal bipyramids that share corners with eight equivalent LaS8 hexagonal bipyramids, edges with four equivalent LaS8 hexagonal bipyramids, and faces with eight equivalent LaS8 hexagonal bipyramids. There are four shorter (2.89 Å) and four longer (3.09 Å) Yb–S bond lengths. There are two inequivalent La+2.80+ sites. In the first La+2.80+ site, La+2.80+ is bonded to eight S2- atoms to form distorted LaS8 hexagonal bipyramids that share corners with two equivalent YbS8 hexagonal bipyramids, corners with six LaS8 hexagonal bipyramids, edges with four equivalent LaS8 hexagonal bipyramids, faces with two equivalent YbS8 hexagonal bipyramids, and faces with six LaS8 hexagonal bipyramids. There are a spread of La–S bond distances ranging from 2.92–3.15 Å. In the second La+2.80+ site, La+2.80+ is bonded to eight S2- atoms to form distorted LaS8 hexagonal bipyramids that share corners with eight equivalent LaS8 hexagonal bipyramids, edges with four equivalent YbS8 hexagonal bipyramids, and faces with eight equivalent LaS8 hexagonal bipyramids. There are four shorter (2.93 Å) and four longer (3.09 Å) La–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to one Yb2+ and five La+2.80+ atoms to form a mixture of distorted corner, edge, and face-sharing SLa5Yb octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the second S2- site, S2- is bonded to one Yb2+ and five La+2.80+ atoms to form a mixture of distorted corner, edge, and face-sharing SLa5Yb octahedra. The corner-sharing octahedra tilt angles range from 17–50°.