Be22Mo crystallizes in the cubic Fd-3m space group. There are four inequivalent Be sites. In the first Be site, Be(1) is bonded to six equivalent Be(3) and six equivalent Be(4) atoms to form BeBe12 cuboctahedra that share corners with six equivalent Be(1)Be12 cuboctahedra, edges with six equivalent Be(3)Be12 cuboctahedra, edges with eighteen equivalent Be(4)Be11Mo cuboctahedra, faces with six equivalent Be(4)Be11Mo cuboctahedra, and faces with six equivalent Be(3)Be12 cuboctahedra. In the second Be site, Be(2) is bonded in a distorted linear geometry to twelve equivalent Be(4) and two equivalent Mo(1) atoms. In the third Be site, Be(3) is bonded to two equivalent Be(1), four equivalent Be(3), and six equivalent Be(4) atoms to form distorted BeBe12 cuboctahedra that share corners with two equivalent Be(3)Be12 cuboctahedra, corners with sixteen equivalent Be(4)Be11Mo cuboctahedra, edges with two equivalent Be(1)Be12 cuboctahedra, faces with two equivalent Be(1)Be12 cuboctahedra, faces with nine equivalent Be(3)Be12 cuboctahedra, and faces with fourteen equivalent Be(4)Be11Mo cuboctahedra. In the fourth Be site, Be(4) is bonded to one Be(1), two equivalent Be(2), three equivalent Be(3), five equivalent Be(4), and one Mo(1) atom to form BeBe11Mo cuboctahedra that share corners with eight equivalent Be(3)Be12 cuboctahedra, corners with fifteen equivalent Be(4)Be11Mo cuboctahedra, edges with two equivalent Be(4)Be11Mo cuboctahedra, edges with three equivalent Be(1)Be12 cuboctahedra,  a faceface with one Be(1)Be12 cuboctahedra, faces with seven equivalent Be(3)Be12 cuboctahedra, and faces with fifteen equivalent Be(4)Be11Mo cuboctahedra. Mo(1) is bonded in a 16-coordinate geometry to four equivalent Be(2) and twelve equivalent Be(4) atoms.
Be22Mo crystallizes in the cubic Fd-3m space group. There are four inequivalent Be sites. In the first Be site, Be(1) is bonded to six equivalent Be(3) and six equivalent Be(4) atoms to form BeBe12 cuboctahedra that share corners with six equivalent Be(1)Be12 cuboctahedra, edges with six equivalent Be(3)Be12 cuboctahedra, edges with eighteen equivalent Be(4)Be11Mo cuboctahedra, faces with six equivalent Be(4)Be11Mo cuboctahedra, and faces with six equivalent Be(3)Be12 cuboctahedra. All Be(1)-Be(3) bond lengths are 2.05 Å. All Be(1)-Be(4) bond lengths are 2.26 Å. In the second Be site, Be(2) is bonded in a distorted linear geometry to twelve equivalent Be(4) and two equivalent Mo(1) atoms. All Be(2)-Be(4) bond lengths are 2.46 Å. Both Be(2)-Mo(1) bond lengths are 2.51 Å. In the third Be site, Be(3) is bonded to two equivalent Be(1), four equivalent Be(3), and six equivalent Be(4) atoms to form distorted BeBe12 cuboctahedra that share corners with two equivalent Be(3)Be12 cuboctahedra, corners with sixteen equivalent Be(4)Be11Mo cuboctahedra, edges with two equivalent Be(1)Be12 cuboctahedra, faces with two equivalent Be(1)Be12 cuboctahedra, faces with nine equivalent Be(3)Be12 cuboctahedra, and faces with fourteen equivalent Be(4)Be11Mo cuboctahedra. All Be(3)-Be(3) bond lengths are 2.21 Å. There are two shorter (2.20 Å) and four longer (2.29 Å) Be(3)-Be(4) bond lengths. In the fourth Be site, Be(4) is bonded to one Be(1), two equivalent Be(2), three equivalent Be(3), five equivalent Be(4), and one Mo(1) atom to form BeBe11Mo cuboctahedra that share corners with eight equivalent Be(3)Be12 cuboctahedra, corners with fifteen equivalent Be(4)Be11Mo cuboctahedra, edges with two equivalent Be(4)Be11Mo cuboctahedra, edges with three equivalent Be(1)Be12 cuboctahedra,  a faceface with one Be(1)Be12 cuboctahedra, faces with seven equivalent Be(3)Be12 cuboctahedra, and faces with fifteen equivalent Be(4)Be11Mo cuboctahedra. There are a spread of Be(4)-Be(4) bond distances ranging from 2.14-2.35 Å. The Be(4)-Mo(1) bond length is 2.54 Å. Mo(1) is bonded in a 16-coordinate geometry to four equivalent Be(2) and twelve equivalent Be(4) atoms.