Materials Data on CaBe3O4 by Materials Project
CaBe3O4 crystallizes in the hexagonal P-62c space group. The structure is three-dimensional. Ca2+ is bonded in a distorted q6 geometry to nine O2- atoms. There are three shorter (2.64 Å) and six longer (2.67 Å) Ca–O bond lengths. 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 (1.58 Å) and three longer (1.64 Å) Be–O bond length. In the second Be2+ site, Be2+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All Be–O bond lengths are 1.53 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Ca2+ and three Be2+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to three equivalent Ca2+ and two equivalent Be2+ atoms.