Materials Data on GdMg3Ni8 by Materials Project

Abstract

Mg3GdNi8 is Hexagonal Laves-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to four Mg and twelve Ni atoms. There are one shorter (2.89 Å) and three longer (2.96 Å) Mg–Mg bond lengths. There are a spread of Mg–Ni bond distances ranging from 2.81–2.86 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to three equivalent Mg, one Gd, and twelve Ni atoms. The Mg–Gd bond length is 3.06 Å. There are a spread of Mg–Ni bond distances ranging from 2.75–2.88 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to one Mg, three equivalent Gd, and twelve Ni atoms. All Mg–Gd bond lengths are 3.03 Å. There are a spread of Mg–Ni bond distances ranging from 2.83–2.99 Å. Gd is bonded in a 12-coordinate geometry to four Mg and twelve Ni atoms. There are a spread of Gd–Ni bond distances ranging from 2.87–2.90 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded to four Mg, two equivalent Gd, and six Ni atoms to form a mixture of edge, face, and corner-sharing NiGd2Mg4Ni6 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.41–2.48 Å. In the second Ni site, Ni is bonded to five Mg, one Gd, and six Ni atoms to form a mixture of edge, face, and corner-sharing NiGdMg5Ni6 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.42–2.47 Å. In the third Ni site, Ni is bonded to six Mg and six Ni atoms to form NiMg6Ni6 cuboctahedra that share corners with eighteen NiGd2Mg4Ni6 cuboctahedra, edges with six equivalent NiMg6Ni6 cuboctahedra, and faces with eighteen NiGd2Mg4Ni6 cuboctahedra. In the fourth Ni site, Ni is bonded to three equivalent Mg, three equivalent Gd, and six Ni atoms to form NiGd3Mg3Ni6 cuboctahedra that share corners with eighteen NiGd2Mg4Ni6 cuboctahedra, edges with six equivalent NiGd3Mg3Ni6 cuboctahedra, and faces with eighteen NiGd2Mg4Ni6 cuboctahedra.