Materials Data on CeSe2 by Materials Project

Abstract

CeSe2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing CeSe6 octahedra. The corner-sharing octahedra tilt angles range from 19–25°. There are a spread of Ce–Se bond distances ranging from 2.69–3.03 Å. In the second Ce4+ site, Ce4+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing CeSe6 octahedra. The corner-sharing octahedra tilt angles range from 19–24°. There are a spread of Ce–Se bond distances ranging from 2.76–2.98 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 to four Ce4+ atoms to form a mixture of distorted edge and corner-sharing SeCe4 trigonal pyramids. In the third Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Ce4+ atoms. In the fourth Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Ce4+ atoms.