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BeMo3 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Be is bonded to twelve equivalent Mo atoms to form a mixture of face and edge-sharing BeMo12 cuboctahedra. All Be–Mo bond lengths are 2.71 Å. Mo is bonded in a 6-coordinate geometry to four equivalent Be and two equivalent Mo atoms. Both Mo–Mo bond lengths are 2.43 Å.
Be12Mo crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are three inequivalent Be sites. In the first Be site, Be is bonded to ten Be and two equivalent Mo atoms to form a mixture of face, edge, and corner-sharing BeBe10Mo2 cuboctahedra. There are a spread of Be–Be bond distances ranging from 2.10–2.21 Å. Both Be–Mo bond lengths are 2.76 Å. In the second Be site, Be is bonded in a 12-coordinate geometry to ten Be and two equivalent Mo atoms. There are a spread of Be–Be bond distances ranging from 2.15–2.35 Å. Both Be–Mo bond lengths are 2.59 Å. In the third Be site, Be is bonded in a 10-coordinate geometry to nine Be and one Mo atom. The Be–Be bond length is 2.16 Å. The Be–Mo bond length is 2.53 Å. Mo is bonded in a 12-coordinate geometry to twenty Be atoms.
Be2Mo is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Be sites. In the first Be site, Be is bonded to six equivalent Be and six equivalent Mo atoms to form a mixture of corner, edge, and face-sharing BeBe6Mo6 cuboctahedra. All Be–Be bond lengths are 2.24 Å. All Be–Mo bond lengths are 2.61 Å. In the second Be site, Be is bonded to six Be and six equivalent Mo atoms to form a mixture of corner, edge, and face-sharing BeBe6Mo6 cuboctahedra. There are two shorter (2.19 Å) and two longer (2.26 Å) Be–Be bond lengths. All Be–Mo bond lengths are 2.61 Å. Mo is bonded in a 12-coordinate geometry to twelve Be atoms.
Be22Mo crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are four inequivalent Be sites. In the first Be site, Be is bonded to twelve Be atoms to form a mixture of face, edge, and corner-sharing BeBe12 cuboctahedra. There are six shorter (2.05 Å) and six longer (2.25 Å) Be–Be bond lengths. In the second Be site, Be is bonded in a distorted linear geometry to twelve equivalent Be and two equivalent Mo atoms. All Be–Be bond lengths are 2.46 Å. Both Be–Mo bond lengths are 2.50 Å. In the third Be site, Be is bonded to twelve Be atoms to form a mixture of distorted face, edge, and corner-sharing BeBe12 cuboctahedra. There are a spread of Be–Be bond distances ranging from 2.19–2.29 Å. In the fourth Be site, Be is bonded to eleven Be and one Mo atom to form a mixture of face, edge, and corner-sharing BeBe11Mo cuboctahedra. There are a spread of Be–Be bond distances ranging from 2.14–2.35 Å. The Be–Mo bond length is 2.54 Å. Mo is bonded in a 4-coordinate geometry to sixteen Be atoms.