Materials Data on Gd(CrSi)2 by Materials Project

Abstract

GdCr2Si2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Gd3+ is bonded in a body-centered cubic geometry to eight Si4- atoms. There are three shorter (3.00 Å) and five longer (3.01 Å) Gd–Si bond lengths. There are two inequivalent Cr+2.50+ sites. In the first Cr+2.50+ site, Cr+2.50+ is bonded to four Si4- atoms to form a mixture of edge and corner-sharing CrSi4 tetrahedra. All Cr–Si bond lengths are 2.41 Å. In the second Cr+2.50+ site, Cr+2.50+ is bonded to four Si4- atoms to form a mixture of edge and corner-sharing CrSi4 tetrahedra. There are one shorter (2.40 Å) and three longer (2.41 Å) Cr–Si bond lengths. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Gd3+, four Cr+2.50+, and one Si4- atom. The Si–Si bond length is 2.50 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Gd3+, four Cr+2.50+, and one Si4- atom.