Materials Data on Ce2Si4OsRu3 by Materials Project

Abstract

Ce2OsRu3Si4 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Ce3+ is bonded in a 10-coordinate geometry to two equivalent Os2- and eight Si4- atoms. Both Ce–Os bond lengths are 3.20 Å. There are four shorter (3.23 Å) and four longer (3.24 Å) Ce–Si bond lengths. Os2- is bonded in a 4-coordinate geometry to four equivalent Ce3+ and four equivalent Si4- atoms. All Os–Si bond lengths are 2.40 Å. There are two inequivalent Ru4+ sites. In the first Ru4+ site, Ru4+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing RuSi4 tetrahedra. All Ru–Si bond lengths are 2.39 Å. In the second Ru4+ site, Ru4+ is bonded to four equivalent Si4- atoms to form distorted corner-sharing RuSi4 tetrahedra. All Ru–Si bond lengths are 2.40 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Ce3+, two equivalent Os2-, and two equivalent Ru4+ atoms. In the second Si4- site, Si4- is bonded in a 4-coordinate geometry to four equivalent Ce3+ and four equivalent Ru4+ atoms.