Materials Data on Er2Ni17 by Materials Project

Abstract

Er2Ni17 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 2-coordinate geometry to twenty Ni atoms. There are a spread of Er–Ni bond distances ranging from 2.81–3.11 Å. In the second Er site, Er is bonded in a 12-coordinate geometry to eighteen Ni atoms. There are a spread of Er–Ni bond distances ranging from 2.89–3.21 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded to three Er and nine Ni atoms to form distorted NiEr3Ni9 cuboctahedra that share corners with fifteen NiEr2Ni10 cuboctahedra, edges with eight NiEr3Ni9 cuboctahedra, and faces with ten NiEr3Ni9 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.39–2.59 Å. In the second Ni site, Ni is bonded in a 2-coordinate geometry to one Er and thirteen Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.38–2.70 Å. In the third Ni site, Ni is bonded to two equivalent Er and ten Ni atoms to form a mixture of corner, edge, and face-sharing NiEr2Ni10 cuboctahedra. All Ni–Ni bond lengths are 2.38 Å. In the fourth Ni site, Ni is bonded in a 12-coordinate geometry to two Er and ten Ni atoms. There are one shorter (2.35 Å) and one longer (2.50 Å) Ni–Ni bond lengths.