Materials Data on Cr3NiSn8 by Materials Project

Abstract

NiCr3Sn8 is Khatyrkite-derived structured and crystallizes in the orthorhombic C222 space group. The structure is three-dimensional. there are three inequivalent Cr sites. In the first Cr site, Cr is bonded in a 10-coordinate geometry to two equivalent Cr and eight Sn atoms. Both Cr–Cr bond lengths are 2.74 Å. There are four shorter (2.86 Å) and four longer (2.88 Å) Cr–Sn bond lengths. In the second Cr site, Cr is bonded in a distorted q6 geometry to two equivalent Ni and eight Sn atoms. Both Cr–Ni bond lengths are 2.74 Å. There are four shorter (2.83 Å) and four longer (2.87 Å) Cr–Sn bond lengths. In the third Cr site, Cr is bonded in a 10-coordinate geometry to two equivalent Cr and eight Sn atoms. There are four shorter (2.86 Å) and four longer (2.88 Å) Cr–Sn bond lengths. Ni is bonded in a 10-coordinate geometry to two equivalent Cr and eight Sn atoms. There are four shorter (2.83 Å) and four longer (2.87 Å) Ni–Sn bond lengths. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 4-coordinate geometry to four Cr and one Sn atom. The Sn–Sn bond length is 3.07 Å. In the second Sn site, Sn is bonded in a 2-coordinate geometry to two equivalent Cr, two equivalent Ni, and three Sn atoms. Both Sn–Sn bond lengths are 3.16 Å. In the third Sn site, Sn is bonded in a 4-coordinate geometry to three Cr and one Ni atom.