Materials Data on Be12Mo by Materials Project

Abstract

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.