Materials Data on ErSiNi3 by Materials Project

Abstract

ErNi3Si crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Er is bonded in a 8-coordinate geometry to twelve Ni and four equivalent Si atoms. There are a spread of Er–Ni bond distances ranging from 2.83–3.22 Å. All Er–Si bond lengths are 2.99 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Er, six Ni, and two equivalent Si atoms to form a mixture of distorted edge, corner, and face-sharing NiEr4Si2Ni6 cuboctahedra. There are two shorter (2.43 Å) and four longer (2.68 Å) Ni–Ni bond lengths. Both Ni–Si bond lengths are 2.28 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to four equivalent Er, four equivalent Ni, and one Si atom. The Ni–Si bond length is 2.24 Å. Si is bonded in a 9-coordinate geometry to four equivalent Er and five Ni atoms.