Materials Data on CeS2 by Materials Project

Abstract

CeS2 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ce–S bond distances ranging from 2.85–3.18 Å. In the second Ce4+ site, Ce4+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ce–S bond distances ranging from 2.85–3.18 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four Ce4+ and one S2- atom. The S–S bond length is 2.12 Å. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four Ce4+ and one S2- atom. In the third S2- site, S2- is bonded to five Ce4+ atoms to form a mixture of distorted edge and corner-sharing SCe5 trigonal bipyramids. In the fourth S2- site, S2- is bonded to five Ce4+ atoms to form a mixture of distorted edge and corner-sharing SCe5 trigonal bipyramids.