Materials Data on Th2Ni17 by Materials Project

Abstract

Th2Ni17 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Th sites. In the first Th site, Th is bonded in a 12-coordinate geometry to eighteen Ni atoms. There are a spread of Th–Ni bond distances ranging from 2.94–3.23 Å. In the second Th site, Th is bonded in a 2-coordinate geometry to twenty Ni atoms. There are a spread of Th–Ni bond distances ranging from 2.84–3.14 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a 2-coordinate geometry to one Th and thirteen Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.39–2.71 Å. In the second Ni site, Ni is bonded to two equivalent Th and ten Ni atoms to form NiTh2Ni10 cuboctahedra that share corners with fourteen NiTh2Ni10 cuboctahedra, edges with six equivalent NiTh3Ni9 cuboctahedra, and faces with ten NiTh2Ni10 cuboctahedra. There are four shorter (2.39 Å) and four longer (2.42 Å) Ni–Ni bond lengths. In the third Ni site, Ni is bonded in a 12-coordinate geometry to two Th and ten Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.36–2.54 Å. In the fourth Ni site, Ni is bonded to three Th and nine Ni atoms to form a mixture of distorted corner, edge, and face-sharing NiTh3Ni9 cuboctahedra. Both Ni–Ni bond lengths are 2.41 Å.