Materials Data on Er11(Ni10C)6 by Materials Project

Er11(Ni10C)6 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 6-coordinate geometry to fifteen Ni atoms. There are a spread of Er–Ni bond distances ranging from 2.82–2.98 Å. In the second Er site, Er is bonded in a distorted linear geometry to twelve Ni and two equivalent C atoms. There are four shorter (3.11 Å) and eight longer (3.27 Å) Er–Ni bond lengths. Both Er–C bond lengths are 2.59 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a single-bond geometry to four equivalent Er and one C atom. The Ni–C bond length is 1.84 Å. In the second Ni site, Ni is bonded in a 2-coordinate geometry to two equivalent Er 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 Er, five Ni, and one C atom. There are two shorter (2.45 Å) and two longer (2.49 Å) Ni–Ni bond lengths. The Ni–C bond length is 1.87 Å. In the fourth Ni site, Ni is bonded to three Er and nine Ni atoms to form a mixture of distorted edge, face, and corner-sharing NiEr3Ni9 cuboctahedra. There are one shorter (2.31 Å) and two longer (2.36 Å) Ni–Ni bond lengths. C is bonded in a 6-coordinate geometry to one Er and five Ni atoms.