DOE OSTI2020
Mo3Re crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are seven inequivalent Mo sites. In the first Mo site, Mo is bonded to nine Mo and three equivalent Re atoms to form distorted MoRe3Mo9 cuboctahedra that share corners with twelve MoRe3Mo9 cuboctahedra, edges with six equivalent ReRe6Mo6 cuboctahedra, edges with eighteen MoRe3Mo9 cuboctahedra, faces with six equivalent ReRe6Mo6 cuboctahedra, and faces with twelve MoRe3Mo9 cuboctahedra. There are six shorter (2.81 Å) and three longer (2.87 Å) Mo–Mo bond lengths. All Mo–Re bond lengths are 2.78 Å. In the second Mo site, Mo is bonded to twelve Mo atoms to form MoMo12 cuboctahedra that share corners with six equivalent MoMo12 cuboctahedra, corners with six equivalent ReRe6Mo6 cuboctahedra, edges with six equivalent ReRe6Mo6 cuboctahedra, edges with eighteen MoRe3Mo9 cuboctahedra, and faces with eighteen MoRe3Mo9 cuboctahedra. All Mo–Mo bond lengths are 2.81 Å. In the third Mo site, Mo is bonded to nine Mo and three equivalent Re atoms to form distorted MoRe3Mo9 cuboctahedra that share corners with seventeen MoRe3Mo9 cuboctahedra, edges with six equivalent ReRe6Mo6 cuboctahedra, edges with sixteen MoRe3Mo9 cuboctahedra, faces with six equivalent ReRe6Mo6 cuboctahedra, and faces with fifteen MoRe3Mo9 cuboctahedra. There are six shorter (2.81 Å) and three longer (2.87 Å) Mo–Mo bond lengths. All Mo–Re bond lengths are 2.78 Å. In the fourth Mo site, Mo is bonded to sixteen Mo atoms to form MoMo16 cuboctahedra that share corners with six ReRe6Mo6 cuboctahedra, corners with sixteen MoRe3Mo9 cuboctahedra, edges with six ReRe6Mo6 cuboctahedra, edges with eighteen MoRe3Mo9 cuboctahedra, and faces with thirty-four MoRe3Mo9 cuboctahedra. There are a spread of Mo–Mo bond distances ranging from 2.81–5.63 Å. In the fifth Mo site, Mo is bonded to nine Mo and three equivalent Re atoms to form distorted MoRe3Mo9 cuboctahedra that share corners with seventeen MoRe3Mo9 cuboctahedra, edges with six equivalent ReRe6Mo6 cuboctahedra, edges with sixteen MoRe3Mo9 cuboctahedra, faces with six equivalent ReRe6Mo6 cuboctahedra, and faces with fifteen MoRe3Mo9 cuboctahedra. All Mo–Mo bond lengths are 2.81 Å. All Mo–Re bond lengths are 2.78 Å. In the sixth Mo site, Mo is bonded to twelve Mo atoms to form MoMo12 cuboctahedra that share corners with six ReRe6Mo6 cuboctahedra, corners with eleven MoRe3Mo13 cuboctahedra, edges with six ReRe6Mo6 cuboctahedra, edges with sixteen MoRe3Mo9 cuboctahedra, and faces with twenty-one MoRe3Mo9 cuboctahedra. There are six shorter (2.81 Å) and six longer (2.87 Å) Mo–Mo bond lengths. In the seventh Mo site, Mo is bonded to thirteen Mo and three equivalent Re atoms to form distorted MoRe3Mo13 cuboctahedra that share corners with five equivalent ReRe6Mo6 cuboctahedra, corners with seventeen MoRe3Mo9 cuboctahedra, edges with four equivalent ReRe6Mo6 cuboctahedra, edges with twenty MoRe3Mo9 cuboctahedra, faces with nine equivalent ReRe6Mo6 cuboctahedra, and faces with twenty-five MoMo12 cuboctahedra. There are a spread of Mo–Mo bond distances ranging from 2.81–5.63 Å. All Mo–Re bond lengths are 2.78 Å. There are two inequivalent Re sites. In the first Re site, Re is bonded to six equivalent Mo and six equivalent Re atoms to form ReRe6Mo6 cuboctahedra that share corners with six MoMo12 cuboctahedra, corners with six equivalent ReRe6Mo6 cuboctahedra, edges with six equivalent ReRe6Mo6 cuboctahedra, edges with eighteen MoMo12 cuboctahedra, faces with six equivalent ReRe6Mo6 cuboctahedra, and faces with twelve equivalent MoRe3Mo9 cuboctahedra. All Re–Re bond lengths are 2.81 Å. In the second Re site, Re is bonded to six Mo and six equivalent Re atoms to form ReRe6Mo6 cuboctahedra that share corners with six equivalent ReRe6Mo6 cuboctahedra, corners with eleven MoMo12 cuboctahedra, edges with six equivalent ReRe6Mo6 cuboctahedra, edges with sixteen MoRe3Mo9 cuboctahedra, faces with six equivalent ReRe6Mo6 cuboctahedra, and faces with fifteen MoRe3Mo13 cuboctahedra. All Re–Re bond lengths are 2.81 Å.