Materials Data on Be2BHO4 by Materials Project
Be2BHO4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded to four O2- atoms to form corner-sharing BeO4 tetrahedra. There is one shorter (1.63 Å) and three longer (1.65 Å) Be–O bond length. In the second Be2+ site, Be2+ is bonded to four O2- atoms to form corner-sharing BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.63–1.67 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.38 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Be2+ and one B3+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two Be2+ and one B3+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Be2+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Be2+ and one H1+ atom.