Materials Data on Ce4(GeS4)3 by Materials Project

Abstract

Ce4(GeS4)3 crystallizes in the trigonal R3c space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ce–S bond distances ranging from 2.84–3.09 Å. In the second Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are six shorter (2.89 Å) and three longer (3.39 Å) Ce–S bond lengths. Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Ge–S bond distances ranging from 2.23–2.28 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to three Ce3+ and one Ge4+ atom to form a mixture of distorted edge and corner-sharing SCe3Ge tetrahedra. In the second S2- site, S2- is bonded in a 1-coordinate geometry to three Ce3+ and one Ge4+ atom. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Ce3+ and one Ge4+ atom. In the fourth S2- site, S2- is bonded in a distorted trigonal planar geometry to two equivalent Ce3+ and one Ge4+ atom.