Materials Data on Y11In9Ni4 by Materials Project

Abstract

Y11Ni4In9 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are five inequivalent Y sites. In the first Y site, Y is bonded in a 8-coordinate geometry to two equivalent Ni and six In atoms. Both Y–Ni bond lengths are 2.77 Å. There are a spread of Y–In bond distances ranging from 3.15–3.45 Å. In the second Y site, Y is bonded in a 10-coordinate geometry to four equivalent Ni and six In atoms. All Y–Ni bond lengths are 2.90 Å. There are two shorter (3.29 Å) and four longer (3.39 Å) Y–In bond lengths. In the third Y site, Y is bonded in a distorted body-centered cubic geometry to eight In atoms. There are four shorter (3.27 Å) and four longer (3.44 Å) Y–In bond lengths. In the fourth Y site, Y is bonded in a distorted body-centered cubic geometry to eight equivalent In atoms. All Y–In bond lengths are 3.21 Å. In the fifth Y site, Y is bonded in a 10-coordinate geometry to four equivalent Ni and six In atoms. All Y–Ni bond lengths are 2.91 Å. There are two shorter (3.27 Å) and four longer (3.38 Å) Y–In bond lengths. Ni is bonded in a 6-coordinate geometry to six Y and three In atoms. There are a spread of Ni–In bond distances ranging from 2.96–3.12 Å. There are three inequivalent In sites. In the first In site, In is bonded in a 10-coordinate geometry to eight Y, one Ni, and one In atom. The In–In bond length is 3.04 Å. In the second In site, In is bonded in a 10-coordinate geometry to eight Y, one Ni, and one In atom. The In–In bond length is 3.12 Å. In the third In site, In is bonded to eight Y and four equivalent Ni atoms to form face-sharing InY8Ni4 cuboctahedra.