Materials Data on Nd5CoSi2 by Materials Project

Abstract

Nd5CoSi2 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. there are three inequivalent Nd sites. In the first Nd site, Nd is bonded to two equivalent Co and four Si atoms to form distorted NdCo2Si4 octahedra that share corners with six equivalent NdCo2Si4 octahedra, corners with eight equivalent NdCo2Si3 trigonal bipyramids, and faces with four equivalent NdCo2Si3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–57°. Both Nd–Co bond lengths are 3.14 Å. There are two shorter (3.17 Å) and two longer (3.42 Å) Nd–Si bond lengths. In the second Nd site, Nd is bonded to two equivalent Co and three Si atoms to form distorted NdCo2Si3 trigonal bipyramids that share corners with four equivalent NdCo2Si4 octahedra, corners with four equivalent NdCo2Si3 trigonal bipyramids, edges with three equivalent NdCo2Si3 trigonal bipyramids, faces with two equivalent NdCo2Si4 octahedra, and a faceface with one NdCo2Si3 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 41–63°. Both Nd–Co bond lengths are 2.95 Å. There are one shorter (3.11 Å) and two longer (3.30 Å) Nd–Si bond lengths. In the third Nd site, Nd is bonded in a 5-coordinate geometry to one Co and four Si atoms. The Nd–Co bond length is 3.02 Å. There are two shorter (3.09 Å) and two longer (3.22 Å) Nd–Si bond lengths. Co is bonded in a 9-coordinate geometry to eight Nd and one Co atom. The Co–Co bond length is 2.60 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 10-coordinate geometry to ten Nd atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to eight Nd and one Si atom. The Si–Si bond length is 2.55 Å.