Materials Data on Ni10(WC)3 by Materials Project

Abstract

Ni10(WC)3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. W is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ni and two equivalent C atoms. Both W–Ni bond lengths are 2.49 Å. Both W–C bond lengths are 2.04 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to two equivalent W and two equivalent Ni atoms. Both Ni–Ni bond lengths are 2.41 Å. In the second Ni site, Ni is bonded in a distorted bent 150 degrees geometry to one Ni and two equivalent C atoms. The Ni–Ni bond length is 2.61 Å. Both Ni–C bond lengths are 1.99 Å. In the third Ni site, Ni is bonded to twelve Ni atoms to form NiNi12 cuboctahedra that share edges with six equivalent CNi4W2 octahedra and faces with two equivalent NiNi12 cuboctahedra. C is bonded to two equivalent W and four equivalent Ni atoms to form CNi4W2 octahedra that share corners with six equivalent CNi4W2 octahedra and edges with two equivalent NiNi12 cuboctahedra. The corner-sharing octahedra tilt angles range from 33–43°.