Materials Data on Tm11(Ni10C)6 by Materials Project

Abstract

Tm11(Ni10C)6 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded in a 6-coordinate geometry to fifteen Ni atoms. There are a spread of Tm–Ni bond distances ranging from 2.81–2.98 Å. In the second Tm site, Tm is bonded in a distorted linear geometry to twelve Ni and two equivalent C atoms. There are four shorter (3.10 Å) and eight longer (3.26 Å) Tm–Ni bond lengths. Both Tm–C bond lengths are 2.58 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a 2-coordinate geometry to two equivalent Tm and twelve Ni atoms. There are four shorter (2.58 Å) and eight longer (2.62 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded in a single-bond geometry to four equivalent Tm and one C atom. The Ni–C bond length is 1.84 Å. In the third Ni site, Ni is bonded to three Tm and nine Ni atoms to form a mixture of distorted edge, face, and corner-sharing NiTm3Ni9 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.31–2.49 Å. In the fourth Ni site, Ni is bonded in a single-bond geometry to two equivalent Tm, five Ni, and one C atom. The Ni–C bond length is 1.87 Å. C is bonded in a 6-coordinate geometry to one Tm and five Ni atoms.