Materials Data on ErGa2Ni3 by Materials Project

Abstract

ErNi3Ga2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 9-coordinate geometry to nine Ni and nine Ga atoms. There are a spread of Er–Ni bond distances ranging from 3.01–3.09 Å. There are a spread of Er–Ga bond distances ranging from 3.20–3.24 Å. In the second Er site, Er is bonded in a 6-coordinate geometry to twelve Ni and six Ga atoms. There are a spread of Er–Ni bond distances ranging from 2.81–3.29 Å. All Er–Ga bond lengths are 3.12 Å. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded in a 11-coordinate geometry to three Er, two equivalent Ni, and four Ga atoms. Both Ni–Ni bond lengths are 2.52 Å. There are a spread of Ni–Ga bond distances ranging from 2.35–2.44 Å. In the second Ni site, Ni is bonded in a 11-coordinate geometry to three Er, two equivalent Ni, and four Ga atoms. Both Ni–Ni bond lengths are 2.52 Å. There are a spread of Ni–Ga bond distances ranging from 2.34–2.44 Å. In the third Ni site, Ni is bonded in a 11-coordinate geometry to three Er, two equivalent Ni, and four Ga atoms. Both Ni–Ni bond lengths are 2.52 Å. There are a spread of Ni–Ga bond distances ranging from 2.35–2.44 Å. In the fourth Ni site, Ni is bonded to four Er, four equivalent Ni, and four Ga atoms to form a mixture of distorted corner and face-sharing NiEr4Ga4Ni4 cuboctahedra. There are two shorter (2.47 Å) and two longer (2.62 Å) Ni–Ga bond lengths. In the fifth Ni site, Ni is bonded to four Er, four Ni, and four Ga atoms to form a mixture of distorted corner and face-sharing NiEr4Ga4Ni4 cuboctahedra. There are two shorter (2.47 Å) and two longer (2.62 Å) Ni–Ga bond lengths. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to four equivalent Er and six Ni atoms. In the second Ga site, Ga is bonded in a 12-coordinate geometry to four equivalent Er and six Ni atoms. In the third Ga site, Ga is bonded in a 12-coordinate geometry to four Er and six Ni atoms. In the fourth Ga site, Ga is bonded in a 12-coordinate geometry to four Er and six Ni atoms.