Materials Data on CeSe2 by Materials Project

Abstract

CeSe2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded to five Se2- atoms to form distorted corner-sharing CeSe5 trigonal bipyramids. There are a spread of Ce–Se bond distances ranging from 2.73–2.99 Å. In the second Ce4+ site, Ce4+ is bonded to four Se2- atoms to form CeSe4 tetrahedra that share corners with three CeSe4 tetrahedra and corners with two equivalent CeSe5 trigonal bipyramids. There are a spread of Ce–Se bond distances ranging from 2.68–2.81 Å. In the third Ce4+ site, Ce4+ is bonded to four Se2- atoms to form CeSe4 tetrahedra that share corners with two CeSe4 tetrahedra and corners with two equivalent CeSe5 trigonal bipyramids. There are a spread of Ce–Se bond distances ranging from 2.69–2.73 Å. In the fourth Ce4+ site, Ce4+ is bonded to four Se2- atoms to form CeSe4 tetrahedra that share corners with three CeSe4 tetrahedra and corners with two equivalent CeSe5 trigonal bipyramids. There are a spread of Ce–Se bond distances ranging from 2.69–2.80 Å. There are eight 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 120 degrees geometry to two Ce4+ atoms. In the third Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms. In the fourth Se2- site, Se2- is bonded in a bent 120 degrees geometry to two Ce4+ atoms. In the fifth Se2- site, Se2- is bonded in a bent 120 degrees geometry to two Ce4+ atoms. In the sixth Se2- site, Se2- is bonded in a distorted trigonal planar geometry to three Ce4+ atoms. In the seventh Se2- site, Se2- is bonded in a water-like geometry to two Ce4+ atoms. In the eighth Se2- site, Se2- is bonded in a bent 120 degrees geometry to two Ce4+ atoms.