Materials Data on Be4NbMo by Materials Project
Be4NbMo crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are three inequivalent Be sites. In the first Be site, Be is bonded to six equivalent Be and six equivalent Mo atoms to form BeBe6Mo6 cuboctahedra that share corners with twelve equivalent BeBe6Nb3Mo3 cuboctahedra, edges with six equivalent BeBe6Mo6 cuboctahedra, and faces with twenty BeBe6Nb6 cuboctahedra. All Be–Be bond lengths are 2.25 Å. All Be–Mo bond lengths are 2.66 Å. In the second Be site, Be is bonded to six equivalent Be and six equivalent Nb atoms to form BeBe6Nb6 cuboctahedra that share corners with twelve equivalent BeBe6Nb3Mo3 cuboctahedra, edges with six equivalent BeBe6Nb6 cuboctahedra, and faces with twenty BeBe6Mo6 cuboctahedra. All Be–Be bond lengths are 2.32 Å. All Be–Nb bond lengths are 2.67 Å. In the third Be site, Be is bonded to six Be, three equivalent Nb, and three equivalent Mo atoms to form distorted BeBe6Nb3Mo3 cuboctahedra that share corners with eighteen BeBe6Mo6 cuboctahedra, edges with six equivalent BeBe6Nb3Mo3 cuboctahedra, and faces with eighteen BeBe6Mo6 cuboctahedra. There are two shorter (2.22 Å) and two longer (2.33 Å) Be–Be bond lengths. There are two shorter (2.66 Å) and one longer (2.74 Å) Be–Nb bond lengths. There are one shorter (2.60 Å) and two longer (2.65 Å) Be–Mo bond lengths. Nb is bonded in a 1-coordinate geometry to twelve Be, three equivalent Nb, and one Mo atom. All Nb–Nb bond lengths are 2.82 Å. The Nb–Mo bond length is 2.73 Å. Mo is bonded in a 12-coordinate geometry to twelve Be and one Nb atom.