Materials Data on Be4CrMo by Materials Project
Be4MoCr is Hexagonal Laves-derived structured and 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 Cr atoms to form BeBe6Cr6 cuboctahedra that share corners with twelve equivalent BeBe6Cr3Mo3 cuboctahedra, edges with six equivalent BeBe6Cr6 cuboctahedra, and faces with twenty BeBe6Mo6 cuboctahedra. All Be–Be bond lengths are 2.14 Å. All Be–Cr bond lengths are 2.54 Å. In the second Be site, Be is bonded to six equivalent Be and six equivalent Mo atoms to form BeBe6Mo6 cuboctahedra that share corners with twelve equivalent BeBe6Cr3Mo3 cuboctahedra, edges with six equivalent BeBe6Mo6 cuboctahedra, and faces with twenty BeBe6Cr6 cuboctahedra. All Be–Be bond lengths are 2.23 Å. All Be–Mo bond lengths are 2.55 Å. In the third Be site, Be is bonded to six Be, three equivalent Mo, and three equivalent Cr atoms to form BeBe6Cr3Mo3 cuboctahedra that share corners with eighteen BeBe6Cr6 cuboctahedra, edges with six equivalent BeBe6Cr3Mo3 cuboctahedra, and faces with eighteen BeBe6Cr6 cuboctahedra. There are two shorter (2.13 Å) and two longer (2.22 Å) Be–Be bond lengths. There are two shorter (2.57 Å) and one longer (2.61 Å) Be–Mo bond lengths. There are one shorter (2.47 Å) and two longer (2.53 Å) Be–Cr bond lengths. Mo is bonded in a 3-coordinate geometry to twelve Be, three equivalent Mo, and one Cr atom. All Mo–Mo bond lengths are 2.68 Å. The Mo–Cr bond length is 2.66 Å. Cr is bonded in a 1-coordinate geometry to twelve Be, one Mo, and three equivalent Cr atoms. All Cr–Cr bond lengths are 2.65 Å.