Materials Data on Dy11(Ni10C)6 by Materials Project

Abstract

Dy11(Ni10C)6 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 6-coordinate geometry to fifteen Ni atoms. There are a spread of Dy–Ni bond distances ranging from 2.83–2.98 Å. In the second Dy site, Dy 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) Dy–Ni bond lengths. Both Dy–C bond lengths are 2.62 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a single-bond geometry to four equivalent Dy and one C atom. The Ni–C bond length is 1.84 Å. In the second Ni site, Ni is bonded in a 6-coordinate geometry to two equivalent Dy and twelve Ni atoms. There are four shorter (2.57 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 Dy, five Ni, and one C atom. There are two shorter (2.44 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 Dy and nine Ni atoms to form a mixture of distorted edge, face, and corner-sharing NiDy3Ni9 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 Dy and five Ni atoms.