Materials Data on CaNi5 by Materials Project

Abstract

CaNi5 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Ca is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are a spread of Ca–Ni bond distances ranging from 2.80–3.22 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Ca and eight Ni atoms to form a mixture of edge, corner, and face-sharing NiCa4Ni8 cuboctahedra. There are four shorter (2.41 Å) and four longer (2.45 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded to four equivalent Ca and eight Ni atoms to form a mixture of edge, corner, and face-sharing NiCa4Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.41–2.47 Å. In the third Ni site, Ni is bonded in a 3-coordinate geometry to three equivalent Ca and eight Ni atoms. There are one shorter (2.62 Å) and one longer (2.81 Å) Ni–Ni bond lengths.