Materials Data on ThNi5 by Materials Project

Abstract

ThNi5 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Th is bonded in a distorted hexagonal planar geometry to eighteen Ni atoms. There are six shorter (2.84 Å) and twelve longer (3.17 Å) Th–Ni bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to three equivalent Th and six equivalent Ni atoms to form distorted NiTh3Ni6 cuboctahedra that share corners with twenty-seven NiTh3Ni6 cuboctahedra, edges with twelve equivalent NiTh4Ni8 cuboctahedra, and faces with eleven NiTh3Ni6 cuboctahedra. All Ni–Ni bond lengths are 2.45 Å. In the second Ni site, Ni is bonded to four equivalent Th and eight Ni atoms to form a mixture of corner, edge, and face-sharing NiTh4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.46 Å.