Materials Data on Re2Mo3C by Materials Project

Abstract

Mo3Re2C crystallizes in the cubic P4_132 space group. The structure is three-dimensional. Mo is bonded in a distorted bent 150 degrees geometry to six equivalent Re and two equivalent C atoms. There are a spread of Mo–Re bond distances ranging from 2.85–2.96 Å. Both Mo–C bond lengths are 2.17 Å. Re is bonded to nine equivalent Mo and three equivalent Re atoms to form ReRe3Mo9 cuboctahedra that share corners with fifteen equivalent ReRe3Mo9 cuboctahedra, edges with three equivalent CMo6 octahedra, faces with ten equivalent ReRe3Mo9 cuboctahedra, and faces with four equivalent CMo6 octahedra. All Re–Re bond lengths are 2.59 Å. C is bonded to six equivalent Mo atoms to form distorted CMo6 octahedra that share corners with six equivalent CMo6 octahedra, edges with six equivalent ReRe3Mo9 cuboctahedra, and faces with eight equivalent ReRe3Mo9 cuboctahedra. The corner-sharing octahedral tilt angles are 23°.