Materials Data on Ce2HfS5 by Materials Project

Abstract

Ce2HfS5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ce3+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ce–S bond distances ranging from 2.85–3.39 Å. Hf4+ is bonded to seven S2- atoms to form distorted edge-sharing HfS7 pentagonal bipyramids. There are a spread of Hf–S bond distances ranging from 2.55–2.72 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to four equivalent Ce3+ and one Hf4+ atom to form a mixture of distorted edge and corner-sharing SCe4Hf trigonal bipyramids. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Ce3+ and two equivalent Hf4+ atoms. In the third S2- site, S2- is bonded to four equivalent Ce3+ and one Hf4+ atom to form a mixture of distorted face, edge, and corner-sharing SCe4Hf trigonal bipyramids. In the fourth S2- site, S2- is bonded to four equivalent Ce3+ and one Hf4+ atom to form a mixture of distorted face, edge, and corner-sharing SCe4Hf trigonal bipyramids.