Materials Data on CeSe2 by Materials Project

Abstract

CeSe2 is quartz (alpha)-like structured and crystallizes in the monoclinic P2_1/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 corner-sharing CeSe4 tetrahedra. There are a spread of Ce–Se bond distances ranging from 2.71–2.75 Å. In the second Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are a spread of Ce–Se bond distances ranging from 2.72–2.74 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms. In the second Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms. In the third Se2- site, Se2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ce4+ atoms. In the fourth Se2- site, Se2- is bonded in a bent 120 degrees geometry to two equivalent Ce4+ atoms.