Materials Data on Ca4Ni20H by Materials Project

Abstract

Ca4Ni20H crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 1-coordinate geometry to fourteen Ni and one H atom. There are a spread of Ca–Ni bond distances ranging from 2.84–3.17 Å. The Ca–H bond length is 2.44 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 2.79–3.16 Å. There are twelve inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three Ca and six Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.38–2.42 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three Ca and six Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.38–2.42 Å. In the third Ni site, Ni is bonded in a single-bond geometry to one Ca, four Ni, and one H atom. There are two shorter (2.37 Å) and two longer (2.38 Å) Ni–Ni bond lengths. The Ni–H bond length is 1.61 Å. In the fourth Ni site, Ni is bonded in a 12-coordinate geometry to three Ca and six Ni atoms. There are two shorter (2.40 Å) and four longer (2.41 Å) Ni–Ni bond lengths. In the fifth Ni site, Ni is bonded in a distorted single-bond geometry to four Ni and two equivalent H atoms. All Ni–Ni bond lengths are 2.51 Å. There is one shorter (1.66 Å) and one longer (2.23 Å) Ni–H bond length. In the sixth 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. There are two shorter (2.44 Å) and two longer (2.48 Å) Ni–Ni bond lengths. In the seventh Ni site, Ni is bonded to four Ca and eight Ni atoms to form a mixture of face, edge, and corner-sharing NiCa4Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.44–2.47 Å. In the eighth Ni site, Ni is bonded to four Ca and eight Ni atoms to form a mixture of face, edge, and corner-sharing NiCa4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.44 Å. In the ninth 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 2.47 Å. In the tenth 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 2.48 Å. In the eleventh Ni site, Ni is bonded to four Ca and eight Ni atoms to form a mixture of face, edge, and corner-sharing NiCa4Ni8 cuboctahedra. In the twelfth Ni site, Ni is bonded to four Ca and eight Ni atoms to form a mixture of face, edge, and corner-sharing NiCa4Ni8 cuboctahedra. H is bonded in a 6-coordinate geometry to two equivalent Ca and four Ni atoms.