Materials Data on CeCrSe3 by Materials Project

Abstract

CeCrSe3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ce3+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Ce–Se bond distances ranging from 3.06–3.30 Å. Cr3+ is bonded to six Se2- atoms to form edge-sharing CrSe6 octahedra. There are a spread of Cr–Se bond distances ranging from 2.51–2.60 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Ce3+ and three equivalent Cr3+ atoms. In the second Se2- site, Se2- is bonded to four equivalent Ce3+ and one Cr3+ atom to form a mixture of distorted edge and corner-sharing SeCe4Cr square pyramids. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent Ce3+ and two equivalent Cr3+ atoms.