Materials Data on Lu2S3 by Materials Project

Abstract

Lu2S3 is Stibnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to seven S2- atoms to form a mixture of distorted corner and edge-sharing LuS7 pentagonal bipyramids. There are a spread of Lu–S bond distances ranging from 2.69–2.77 Å. In the second Lu3+ site, Lu3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Lu–S bond distances ranging from 2.76–2.81 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to five Lu3+ atoms to form a mixture of distorted corner and edge-sharing SLu5 trigonal bipyramids. In the second S2- site, S2- is bonded to five Lu3+ atoms to form a mixture of distorted corner and edge-sharing SLu5 square pyramids. In the third S2- site, S2- is bonded in a 4-coordinate geometry to four Lu3+ atoms.