Materials Data on Ho11(Ni10C)6 by Materials Project

Abstract

Ho11(Ni10C)6 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 6-coordinate geometry to fifteen Ni atoms. There are a spread of Ho–Ni bond distances ranging from 2.83–2.98 Å. In the second Ho site, Ho is bonded in a 2-coordinate geometry to twelve Ni and two equivalent C atoms. There are four shorter (3.11 Å) and eight longer (3.27 Å) Ho–Ni bond lengths. Both Ho–C bond lengths are 2.61 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a single-bond geometry to four equivalent Ho and one C atom. The Ni–C bond length is 1.83 Å. In the second Ni site, Ni is bonded in a 6-coordinate geometry to two equivalent Ho and twelve Ni atoms. There are four shorter (2.58 Å) and eight longer (2.63 Å) Ni–Ni bond lengths. In the third Ni site, Ni is bonded in a single-bond geometry to two equivalent Ho, five Ni, and one C atom. There are two shorter (2.45 Å) and two longer (2.50 Å) Ni–Ni bond lengths. The Ni–C bond length is 1.88 Å. In the fourth Ni site, Ni is bonded to three Ho and nine Ni atoms to form a mixture of distorted corner, edge, and face-sharing NiHo3Ni9 cuboctahedra. There are one shorter (2.31 Å) and two longer (2.37 Å) Ni–Ni bond lengths. C is bonded in a 5-coordinate geometry to one Ho and five Ni atoms.