Materials Data on Ni4Mo6CN by Materials Project

Abstract

Mo6Ni4CN crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. there are four inequivalent Mo sites. In the first Mo site, Mo is bonded in a distorted bent 150 degrees geometry to six Ni, one C, and one N atom. There are a spread of Mo–Ni bond distances ranging from 2.73–2.85 Å. The Mo–C bond length is 2.10 Å. The Mo–N bond length is 2.11 Å. In the second Mo site, Mo is bonded in a distorted bent 150 degrees geometry to six Ni, one C, and one N atom. There are a spread of Mo–Ni bond distances ranging from 2.73–2.84 Å. The Mo–C bond length is 2.09 Å. The Mo–N bond length is 2.10 Å. In the third Mo site, Mo is bonded in a bent 150 degrees geometry to six Ni and two equivalent N atoms. There are a spread of Mo–Ni bond distances ranging from 2.75–2.84 Å. Both Mo–N bond lengths are 2.09 Å. In the fourth Mo site, Mo is bonded in a distorted bent 150 degrees geometry to six Ni and two equivalent C atoms. There are a spread of Mo–Ni bond distances ranging from 2.72–2.84 Å. Both Mo–C bond lengths are 2.11 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to nine Mo and three Ni atoms to form NiNi3Mo9 cuboctahedra that share corners with fifteen NiNi3Mo9 cuboctahedra, an edgeedge with one CMo6 octahedra, edges with two equivalent NMo6 octahedra, faces with ten NiNi3Mo9 cuboctahedra, faces with two equivalent CMo6 octahedra, and faces with two equivalent NMo6 octahedra. There are two shorter (2.48 Å) and one longer (2.49 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded to nine Mo and three Ni atoms to form NiNi3Mo9 cuboctahedra that share corners with fifteen NiNi3Mo9 cuboctahedra, an edgeedge with one NMo6 octahedra, edges with two equivalent CMo6 octahedra, faces with ten NiNi3Mo9 cuboctahedra, faces with two equivalent CMo6 octahedra, and faces with two equivalent NMo6 octahedra. The Ni–Ni bond length is 2.48 Å. C is bonded to six Mo atoms to form distorted CMo6 octahedra that share corners with two equivalent CMo6 octahedra, corners with four equivalent NMo6 octahedra, edges with six NiNi3Mo9 cuboctahedra, and faces with eight NiNi3Mo9 cuboctahedra. The corner-sharing octahedra tilt angles range from 25–26°. N is bonded to six Mo atoms to form distorted NMo6 octahedra that share corners with two equivalent NMo6 octahedra, corners with four equivalent CMo6 octahedra, edges with six NiNi3Mo9 cuboctahedra, and faces with eight NiNi3Mo9 cuboctahedra. The corner-sharing octahedra tilt angles range from 25–26°.