Materials Data on CaNi5H by Materials Project

Abstract

CaNi5H crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Ca is bonded in a distorted single-bond geometry to seven Ni and one H atom. There are a spread of Ca–Ni bond distances ranging from 2.86–3.29 Å. The Ca–H bond length is 2.22 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a single-bond geometry to two equivalent Ni and one H atom. There are one shorter (2.39 Å) and one longer (2.44 Å) Ni–Ni bond lengths. The Ni–H bond length is 1.64 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Ca and six Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.41–2.49 Å. In the third Ni site, Ni is bonded to four equivalent Ca and eight Ni atoms to form distorted NiCa4Ni8 cuboctahedra that share corners with eight equivalent NiCa4Ni8 cuboctahedra, corners with three equivalent HCaNi3 trigonal pyramids, edges with two equivalent NiCa4Ni8 cuboctahedra, edges with two equivalent HCaNi3 trigonal pyramids, faces with two equivalent NiCa4Ni8 cuboctahedra, and a faceface with one HCaNi3 trigonal pyramid. There are two shorter (2.47 Å) and two longer (2.50 Å) Ni–Ni bond lengths. In the fourth Ni site, Ni is bonded in a single-bond geometry to four Ni and one H atom. The Ni–H bond length is 1.61 Å. H is bonded to one Ca and three Ni atoms to form HCaNi3 trigonal pyramids that share corners with three equivalent NiCa4Ni8 cuboctahedra, edges with two equivalent NiCa4Ni8 cuboctahedra, and a faceface with one NiCa4Ni8 cuboctahedra.