Materials Data on Ce2HfSe5 by Materials Project

Abstract

Ce2HfSe5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ce3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ce–Se bond distances ranging from 3.00–3.15 Å. Hf4+ is bonded to seven Se2- atoms to form distorted edge-sharing HfSe7 pentagonal bipyramids. There are a spread of Hf–Se bond distances ranging from 2.68–2.85 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four equivalent Ce3+ and one Hf4+ atom to form a mixture of distorted face, edge, and corner-sharing SeCe4Hf trigonal bipyramids. In the second Se2- site, Se2- is bonded to four equivalent Ce3+ and one Hf4+ atom to form a mixture of distorted face, edge, and corner-sharing SeCe4Hf trigonal bipyramids. In the third Se2- site, Se2- is bonded to four equivalent Ce3+ and one Hf4+ atom to form a mixture of distorted edge and corner-sharing SeCe4Hf trigonal bipyramids. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent Ce3+ and two equivalent Hf4+ atoms.