Materials Data on Si3Ru2 by Materials Project

Abstract

Ru2Si3 is Magnesium tetraboride-like structured and crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are three inequivalent Ru2+ sites. In the first Ru2+ site, Ru2+ is bonded in a 6-coordinate geometry to six Si+1.33- atoms. There are a spread of Ru–Si bond distances ranging from 2.35–2.52 Å. In the second Ru2+ site, Ru2+ is bonded in a 8-coordinate geometry to eight Si+1.33- atoms. There are a spread of Ru–Si bond distances ranging from 2.42–2.86 Å. In the third Ru2+ site, Ru2+ is bonded in a 7-coordinate geometry to seven Si+1.33- atoms. There are a spread of Ru–Si bond distances ranging from 2.40–2.68 Å. There are three inequivalent Si+1.33- sites. In the first Si+1.33- site, Si+1.33- is bonded in a 7-coordinate geometry to five Ru2+ and two Si+1.33- atoms. There are one shorter (2.38 Å) and one longer (2.69 Å) Si–Si bond lengths. In the second Si+1.33- site, Si+1.33- is bonded in a 5-coordinate geometry to five Ru2+ atoms. In the third Si+1.33- site, Si+1.33- is bonded in a 4-coordinate geometry to four Ru2+ and one Si+1.33- atom.