Materials Data on CeSe2 by Materials Project

Abstract

CeSe2 crystallizes in the monoclinic P2 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 CeSe6 octahedra that share a cornercorner with one CeSe6 octahedra, corners with two equivalent CeSe5 trigonal bipyramids, edges with two equivalent CeSe6 octahedra, and edges with two equivalent CeSe5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Ce–Se bond distances ranging from 2.75–2.96 Å. In the second Ce4+ site, Ce4+ is bonded to five Se2- atoms to form distorted CeSe5 trigonal bipyramids that share corners with two equivalent CeSe6 octahedra, corners with three equivalent CeSe5 trigonal bipyramids, and edges with two equivalent CeSe6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Ce–Se bond distances ranging from 2.73–2.89 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted trigonal planar geometry to three 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 3-coordinate geometry to three Ce4+ atoms. In the fourth Se2- site, Se2- is bonded in a linear geometry to two equivalent Ce4+ atoms. In the fifth Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to three Ce4+ atoms.