Materials Data on Y11(Ni10C)6 by Materials Project
Y11(Ni10C)6 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 6-coordinate geometry to fifteen Ni atoms. There are a spread of Y–Ni bond distances ranging from 2.85–2.99 Å. In the second Y site, Y is bonded in a 2-coordinate geometry to twenty Ni and two equivalent C atoms. There are a spread of Y–Ni bond distances ranging from 2.88–3.28 Å. Both Y–C bond lengths are 2.64 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a single-bond geometry to four equivalent Y 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 Y 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 three Y, five Ni, and one C atom. There are two shorter (2.44 Å) and two longer (2.51 Å) Ni–Ni bond lengths. The Ni–C bond length is 1.88 Å. In the fourth Ni site, Ni is bonded to three Y and nine Ni atoms to form a mixture of distorted edge, face, and corner-sharing NiY3Ni9 cuboctahedra. There are one shorter (2.30 Å) and two longer (2.38 Å) Ni–Ni bond lengths. C is bonded in a 5-coordinate geometry to one Y and five Ni atoms.