Materials Data on CeSe2 by Materials Project

Abstract

CeSe2 is Low Tridymite-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are two shorter (2.71 Å) and two longer (2.72 Å) Ce–Se bond lengths. In the second Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are three shorter (2.72 Å) and one longer (2.73 Å) Ce–Se bond lengths. In the third Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are one shorter (2.71 Å) and three longer (2.72 Å) Ce–Se bond lengths. In the fourth Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. All Ce–Se bond lengths are 2.71 Å. There are nine 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 Ce4+ atoms. In the fourth Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms. In the fifth Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms. In the sixth Se2- site, Se2- is bonded in a linear geometry to two equivalent Ce4+ atoms. In the seventh Se2- site, Se2- is bonded in a linear geometry to two equivalent Ce4+ atoms. In the eighth Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms. In the ninth Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms.