Materials Data on CeSe2 by Materials Project

Abstract

CeSe2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ce–Se bond distances ranging from 3.00–3.25 Å. In the second Ce4+ site, Ce4+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Ce–Se bond distances ranging from 2.96–3.13 Å. In the third Ce4+ site, Ce4+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Ce–Se bond distances ranging from 2.87–3.41 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to four Ce4+ and two equivalent Se2- atoms. There are one shorter (2.76 Å) and one longer (2.78 Å) Se–Se bond lengths. In the second Se2- site, Se2- is bonded to four Ce4+ atoms to form a mixture of distorted edge and corner-sharing SeCe4 tetrahedra. In the third Se2- site, Se2- is bonded in a bent 150 degrees geometry to two equivalent Ce4+ atoms. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Ce4+ and two equivalent Se2- atoms. In the fifth Se2- site, Se2- is bonded to four Ce4+ atoms to form distorted corner-sharing SeCe4 trigonal pyramids. In the sixth Se2- site, Se2- is bonded in a 6-coordinate geometry to four Ce4+ atoms.