Materials Data on CeSe2 by Materials Project

Abstract

CeSe2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded to four Se2- atoms to form distorted corner-sharing CeSe4 trigonal pyramids. There are a spread of Ce–Se bond distances ranging from 2.73–2.90 Å. In the second Ce4+ site, Ce4+ is bonded to four Se2- atoms to form distorted corner-sharing CeSe4 trigonal pyramids. There are a spread of Ce–Se bond distances ranging from 2.73–2.91 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a linear geometry to two equivalent Ce4+ atoms. In the second Se2- site, Se2- is bonded in a linear geometry to two equivalent Ce4+ atoms. In the third Se2- site, Se2- is bonded in a bent 120 degrees geometry to two Ce4+ atoms. In the fourth Se2- site, Se2- is bonded in a 2-coordinate geometry to two Ce4+ atoms. In the fifth Se2- site, Se2- is bonded in a bent 120 degrees geometry to two Ce4+ atoms.