Materials Data on BeAl2O4 by Materials Project

BeAl2O4 is Spinel-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with six AlO6 octahedra and edges with three AlO6 octahedra. The corner-sharing octahedra tilt angles range from 59–63°. There are a spread of Be–O bond distances ranging from 1.58–1.70 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with eight AlO6 octahedra, corners with four equivalent BeO4 tetrahedra, edges with two equivalent AlO6 octahedra, and an edgeedge with one BeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of Al–O bond distances ranging from 1.88–2.03 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with four equivalent AlO6 octahedra, corners with two equivalent BeO4 tetrahedra, edges with four AlO6 octahedra, and edges with two equivalent BeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of Al–O bond distances ranging from 1.89–1.93 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Be2+ and three Al3+ atoms. In the second O2- site, O2- is bonded to one Be2+ and three Al3+ atoms to form distorted corner-sharing OBeAl3 tetrahedra. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Be2+ and three Al3+ atoms.