Materials Data on CeSe2 by Materials Project

Abstract

CeSe2 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are four 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 2.89–3.09 Å. In the second 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 2.91–3.25 Å. In the third 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 2.96–3.16 Å. In the fourth 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 2.92–3.06 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four Ce4+ atoms to form a mixture of distorted edge and corner-sharing SeCe4 trigonal pyramids. 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 to four Ce4+ atoms to form a mixture of distorted edge and corner-sharing SeCe4 trigonal pyramids. In the fourth Se2- site, Se2- is bonded to four Ce4+ atoms to form a mixture of distorted edge and corner-sharing SeCe4 trigonal pyramids. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Ce4+ atoms. In the sixth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Ce4+ atoms.