Materials Data on La5S8 by Materials Project

Abstract

La5S8 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to eight S+1.88- atoms to form a mixture of distorted edge, face, and corner-sharing LaS8 hexagonal bipyramids. There are a spread of La–S bond distances ranging from 2.89–3.15 Å. In the second La3+ site, La3+ is bonded to eight S+1.88- atoms to form a mixture of distorted face and corner-sharing LaS8 hexagonal bipyramids. There are four shorter (2.93 Å) and four longer (3.03 Å) La–S bond lengths. There are two inequivalent S+1.88- sites. In the first S+1.88- site, S+1.88- is bonded to five La3+ atoms to form a mixture of distorted edge, face, and corner-sharing SLa5 square pyramids. In the second S+1.88- site, S+1.88- is bonded to five La3+ atoms to form a mixture of distorted edge, face, and corner-sharing SLa5 trigonal bipyramids.