Materials Data on Er2Si3Ni by Materials Project

Abstract

Er2NiSi3 is hexagonal omega structure-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Er is bonded to three equivalent Ni and nine Si atoms to form a mixture of edge and face-sharing ErSi9Ni3 cuboctahedra. There are one shorter (2.97 Å) and two longer (2.99 Å) Er–Ni bond lengths. There are a spread of Er–Si bond distances ranging from 2.97–3.09 Å. Ni is bonded in a 9-coordinate geometry to six equivalent Er and three equivalent Si atoms. There are one shorter (2.30 Å) and two longer (2.31 Å) Ni–Si bond lengths. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six equivalent Er and three equivalent Si atoms. There are one shorter (2.28 Å) and two longer (2.32 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 9-coordinate geometry to six equivalent Er and three equivalent Ni atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to six equivalent Er and three equivalent Si atoms.