Materials Data on Yb11(Ni10C)6 by Materials Project

Abstract

Yb11Ni60C6 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a 6-coordinate geometry to fifteen Ni atoms. There are a spread of Yb–Ni bond distances ranging from 2.77–2.95 Å. In the second Yb site, Yb is bonded in a distorted linear geometry to twelve Ni and two equivalent C atoms. There are four shorter (3.08 Å) and eight longer (3.24 Å) Yb–Ni bond lengths. Both Yb–C bond lengths are 2.58 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a single-bond geometry to four equivalent Yb and one C atom. The Ni–C bond length is 1.83 Å. In the second Ni site, Ni is bonded in a 2-coordinate geometry to two equivalent Yb and twelve Ni atoms. There are four shorter (2.59 Å) and eight longer (2.61 Å) Ni–Ni bond lengths. In the third Ni site, Ni is bonded in a distorted single-bond geometry to two equivalent Yb, five Ni, and one C atom. There are two shorter (2.44 Å) and two longer (2.48 Å) Ni–Ni bond lengths. The Ni–C bond length is 1.86 Å. In the fourth Ni site, Ni is bonded to three Yb and nine Ni atoms to form a mixture of distorted corner, edge, and face-sharing NiYb3Ni9 cuboctahedra. There are one shorter (2.30 Å) and two longer (2.34 Å) Ni–Ni bond lengths. C is bonded in a 6-coordinate geometry to one Yb and five Ni atoms.