Materials Data on CeSe2 by Materials Project

Abstract

CeSe2 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Ce–Se bond distances ranging from 2.75–3.05 Å. In the second Ce4+ site, Ce4+ is bonded to six Se2- atoms to form distorted edge-sharing CeSe6 pentagonal pyramids. There are a spread of Ce–Se bond distances ranging from 2.75–3.05 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to three Ce4+ atoms. In the second Se2- site, Se2- is bonded in a linear geometry to two Ce4+ atoms. In the third Se2- site, Se2- is bonded in a square co-planar geometry to four Ce4+ atoms. In the fourth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to three Ce4+ atoms.