Materials Data on Y3(Si3Ru)4 by Materials Project

Abstract

Y3(RuSi3)4 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to twelve Si2- atoms to form YSi12 cuboctahedra that share corners with four equivalent YSi12 cuboctahedra, corners with four equivalent RuSi7 hexagonal pyramids, edges with eight equivalent YSi12 cuboctahedra, and faces with four equivalent RuSi7 hexagonal pyramids. There are a spread of Y–Si bond distances ranging from 3.03–3.10 Å. In the second Y3+ site, Y3+ is bonded to twelve Si2- atoms to form distorted YSi12 cuboctahedra that share corners with four equivalent YSi12 cuboctahedra, corners with four equivalent RuSi7 hexagonal pyramids, edges with four equivalent YSi12 cuboctahedra, edges with two equivalent RuSi7 hexagonal pyramids, and faces with four equivalent YSi12 cuboctahedra. There are a spread of Y–Si bond distances ranging from 2.98–3.24 Å. There are two inequivalent Ru+3.75+ sites. In the first Ru+3.75+ site, Ru+3.75+ is bonded to seven Si2- atoms to form distorted RuSi7 hexagonal pyramids that share corners with six YSi12 cuboctahedra, corners with four equivalent RuSi7 hexagonal pyramids, edges with two equivalent YSi12 cuboctahedra, an edgeedge with one RuSi7 hexagonal pyramid, and faces with two equivalent YSi12 cuboctahedra. There are a spread of Ru–Si bond distances ranging from 2.37–2.53 Å. In the second Ru+3.75+ site, Ru+3.75+ is bonded in a 5-coordinate geometry to five Si2- atoms. There are one shorter (2.34 Å) and four longer (2.41 Å) Ru–Si bond lengths. There are four inequivalent Si2- sites. In the first Si2- site, Si2- is bonded in a 1-coordinate geometry to four equivalent Y3+, one Ru+3.75+, and four Si2- atoms. All Si–Si bond lengths are 2.47 Å. In the second Si2- site, Si2- is bonded in a 9-coordinate geometry to two equivalent Y3+, three equivalent Ru+3.75+, and four Si2- atoms. All Si–Si bond lengths are 2.64 Å. In the third Si2- site, Si2- is bonded in a 2-coordinate geometry to three Y3+, two Ru+3.75+, and four Si2- atoms. There are one shorter (2.56 Å) and one longer (2.71 Å) Si–Si bond lengths. In the fourth Si2- site, Si2- is bonded in a 2-coordinate geometry to three Y3+, two Ru+3.75+, and four Si2- atoms.