CaNi5H crystallizes in the orthorhombic Cmm2 space group. Ca(1) is bonded in a 2-coordinate geometry to eight equivalent Ni(3) and two equivalent H(1) atoms. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a single-bond geometry to four equivalent Ni(3) and one H(1) atom. In the second Ni site, Ni(2) is bonded in a single-bond geometry to four equivalent Ni(3) and one H(1) atom. In the third Ni site, Ni(3) is bonded to four equivalent Ca(1), two equivalent Ni(2), two equivalent Ni(3), and four equivalent Ni(1) atoms to form a mixture of corner, face, and edge-sharing NiCa4Ni8 cuboctahedra. H(1) is bonded in a 5-coordinate geometry to two equivalent Ca(1), one Ni(2), and two equivalent Ni(1) atoms.
CaNi5H crystallizes in the orthorhombic Cmm2 space group. Ca(1) is bonded in a 2-coordinate geometry to eight equivalent Ni(3) and two equivalent H(1) atoms. There are four shorter (3.19 Å) and four longer (3.20 Å) Ca(1)-Ni(3) bond lengths. Both Ca(1)-H(1) bond lengths are 2.44 Å. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a single-bond geometry to four equivalent Ni(3) and one H(1) atom. There are two shorter (2.38 Å) and two longer (2.40 Å) Ni(1)-Ni(3) bond lengths. The Ni(1)-H(1) bond length is 1.62 Å. In the second Ni site, Ni(2) is bonded in a single-bond geometry to four equivalent Ni(3) and one H(1) atom. All Ni(2)-Ni(3) bond lengths are 2.52 Å. The Ni(2)-H(1) bond length is 1.67 Å. In the third Ni site, Ni(3) is bonded to four equivalent Ca(1), two equivalent Ni(2), two equivalent Ni(3), and four equivalent Ni(1) atoms to form a mixture of corner, face, and edge-sharing NiCa4Ni8 cuboctahedra. Both Ni(3)-Ni(3) bond lengths are 2.42 Å. H(1) is bonded in a 5-coordinate geometry to two equivalent Ca(1), one Ni(2), and two equivalent Ni(1) atoms.