Materials Data on La2S3 by Materials Project

Abstract

La2S3 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to eight S2- atoms to form a mixture of distorted corner, edge, and face-sharing LaS8 hexagonal bipyramids. There are a spread of La–S bond distances ranging from 2.91–3.12 Å. In the second La3+ site, La3+ is bonded to eight S2- atoms to form a mixture of distorted corner, edge, and face-sharing LaS8 hexagonal bipyramids. There are a spread of La–S bond distances ranging from 2.93–3.17 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.88–3.31 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to five La3+ atoms to form a mixture of distorted corner, edge, and face-sharing SLa5 trigonal bipyramids. In the second S2- site, S2- is bonded in a 6-coordinate geometry to six La3+ atoms. In the third S2- site, S2- is bonded to five La3+ atoms to form a mixture of distorted corner, edge, and face-sharing SLa5 square pyramids.