Materials Data on CeSe2 by Materials Project

Abstract

CeSe2 is Rutile structured and crystallizes in the tetragonal I4_1 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 corner and edge-sharing CeSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Ce–Se bond distances ranging from 2.85–2.90 Å. In the second Ce4+ site, Ce4+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing CeSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Ce–Se bond distances ranging from 2.85–2.90 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a trigonal planar geometry to three Ce4+ atoms. In the second Se2- site, Se2- is bonded in a distorted trigonal planar geometry to three Ce4+ atoms. In the third Se2- site, Se2- is bonded in a distorted trigonal planar geometry to three Ce4+ atoms. In the fourth Se2- site, Se2- is bonded in a trigonal planar geometry to three Ce4+ atoms.