Materials Data on Nd2Ni17 by Materials Project
Nd2Ni17 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 12-coordinate geometry to eighteen Ni atoms. There are a spread of Nd–Ni bond distances ranging from 2.95–3.23 Å. In the second Nd site, Nd is bonded in a 2-coordinate geometry to twenty Ni atoms. There are a spread of Nd–Ni bond distances ranging from 2.86–3.14 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded to two equivalent Nd and ten Ni atoms to form NiNd2Ni10 cuboctahedra that share corners with fourteen NiNd2Ni10 cuboctahedra, edges with six equivalent NiNd3Ni9 cuboctahedra, and faces with ten NiNd2Ni10 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.39–2.55 Å. In the second Ni site, Ni is bonded to three Nd and nine Ni atoms to form a mixture of distorted edge, face, and corner-sharing NiNd3Ni9 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.41–2.61 Å. In the third Ni site, Ni is bonded in a 12-coordinate geometry to two Nd and ten Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.36–2.68 Å. In the fourth Ni site, Ni is bonded in a 2-coordinate geometry to one Nd and thirteen Ni atoms. The Ni–Ni bond length is 2.35 Å.