Materials Data on Si3Ru4 by Materials Project

Abstract

Ru4Si3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Ru3+ sites. In the first Ru3+ site, Ru3+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Ru–Si bond distances ranging from 2.43–2.79 Å. In the second Ru3+ site, Ru3+ is bonded in a 7-coordinate geometry to seven Si4- atoms. There are a spread of Ru–Si bond distances ranging from 2.52–2.66 Å. In the third Ru3+ site, Ru3+ is bonded in a distorted body-centered cubic geometry to eight Si4- atoms. There are a spread of Ru–Si bond distances ranging from 2.46–3.01 Å. In the fourth Ru3+ site, Ru3+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are a spread of Ru–Si bond distances ranging from 2.41–2.85 Å. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a body-centered cubic geometry to eight Ru3+ atoms. In the second Si4- site, Si4- is bonded in a distorted body-centered cubic geometry to eight Ru3+ atoms. In the third Si4- site, Si4- is bonded in a 10-coordinate geometry to ten Ru3+ atoms.