Materials Data on Ca2Ni10H by Materials Project

Ca2Ni10H crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a distorted single-bond geometry to eleven Ni and one H atom. There are a spread of Ca–Ni bond distances ranging from 2.85–3.27 Å. The Ca–H bond length is 2.20 Å. In the second Ca site, Ca is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are a spread of Ca–Ni bond distances ranging from 2.85–3.17 Å. There are eight inequivalent Ni sites. In the first Ni site, Ni is bonded in a single-bond geometry to four Ni and one H atom. There are a spread of Ni–Ni bond distances ranging from 2.39–2.45 Å. The Ni–H bond length is 1.63 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 2.41–2.47 Å. In the third Ni site, Ni is bonded to four Ca and eight Ni atoms to form distorted NiCa4Ni8 cuboctahedra that share corners with sixteen NiCa4Ni8 cuboctahedra, edges with ten 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 a spread of Ni–Ni bond distances ranging from 2.40–2.49 Å. In the fourth Ni site, Ni is bonded in a single-bond geometry to two equivalent Ca, five Ni, and one H atom. There are one shorter (2.38 Å) and one longer (2.44 Å) Ni–Ni bond lengths. The Ni–H bond length is 1.61 Å. In the fifth Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Ca and six Ni atoms. There are one shorter (2.39 Å) and two longer (2.42 Å) Ni–Ni bond lengths. In the sixth Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Ca and six Ni atoms. There are one shorter (2.41 Å) and two longer (2.42 Å) Ni–Ni bond lengths. In the seventh Ni site, Ni is bonded to four Ca and eight Ni atoms to form NiCa4Ni8 cuboctahedra that share corners with eight NiCa4Ni8 cuboctahedra, corners with three equivalent HCaNi3 trigonal pyramids, edges with two equivalent NiCa4Ni8 cuboctahedra, and faces with ten NiCa4Ni8 cuboctahedra. There are two shorter (2.47 Å) and two longer (2.48 Å) Ni–Ni bond lengths. In the eighth Ni site, Ni is bonded to four Ca and eight Ni atoms to form NiCa4Ni8 cuboctahedra that share corners with eight NiCa4Ni8 cuboctahedra, a cornercorner with one HCaNi3 trigonal pyramid, edges with six NiCa4Ni8 cuboctahedra, an edgeedge with one HCaNi3 trigonal pyramid, and faces with eight NiCa4Ni8 cuboctahedra. There are one shorter (2.49 Å) and one longer (2.50 Å) Ni–Ni bond lengths. H is bonded to one Ca and three Ni atoms to form HCaNi3 trigonal pyramids that share corners with five NiCa4Ni8 cuboctahedra, edges with four NiCa4Ni8 cuboctahedra, and a faceface with one NiCa4Ni8 cuboctahedra.