Materials Data on Tm2S3 by Materials Project

Abstract

Tm2S3 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. there are three inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tm–S bond distances ranging from 2.68–3.17 Å. In the second Tm3+ site, Tm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tm–S bond distances ranging from 2.71–2.99 Å. In the third Tm3+ site, Tm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tm–S bond distances ranging from 2.72–3.06 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to five Tm3+ atoms to form a mixture of distorted face, edge, and corner-sharing STm5 trigonal bipyramids. In the second S2- site, S2- is bonded in a 6-coordinate geometry to six Tm3+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to five Tm3+ atoms.