Materials Data on CaNi5H by Materials Project

Abstract

CaNi5H crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. Ca is bonded in a 4-coordinate geometry to eight equivalent Ni and two equivalent H atoms. There are four shorter (3.19 Å) and four longer (3.20 Å) Ca–Ni bond lengths. Both Ca–H bond lengths are 2.44 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a single-bond geometry to four equivalent Ni and one H atom. There are two shorter (2.38 Å) and two longer (2.40 Å) Ni–Ni bond lengths. The Ni–H bond length is 1.62 Å. In the second Ni site, Ni is bonded in a single-bond geometry to four equivalent Ni and one H atom. All Ni–Ni bond lengths are 2.52 Å. The Ni–H bond length is 1.67 Å. In the third Ni site, Ni is bonded to four equivalent Ca and eight Ni atoms to form a mixture of face, edge, and corner-sharing NiCa4Ni8 cuboctahedra. Both Ni–Ni bond lengths are 2.42 Å. H is bonded in a 5-coordinate geometry to two equivalent Ca and three Ni atoms.