Materials Data on BeAl6O10 by Materials Project

BeAl6O10 is beta indium sulfide-derived structured and crystallizes in the monoclinic P2_1/c 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 distorted BeO4 tetrahedra that share corners with six AlO6 octahedra and edges with three AlO6 octahedra. The corner-sharing octahedra tilt angles range from 55–65°. There are a spread of Be–O bond distances ranging from 1.58–1.72 Å. In the second Be2+ site, 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 55–62°. There are a spread of Be–O bond distances ranging from 1.58–1.71 Å. There are twelve inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three AlO6 octahedra, a cornercorner with one BeO4 tetrahedra, corners with two AlO4 tetrahedra, edges with five AlO6 octahedra, and an edgeedge with one BeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 12–56°. There are a spread of Al–O bond distances ranging from 1.87–2.01 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with four AlO6 octahedra, corners with two equivalent BeO4 tetrahedra, corners with two equivalent AlO4 tetrahedra, edges with three 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 1.85–2.07 Å. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with four AlO6 octahedra, a cornercorner with one BeO4 tetrahedra, a cornercorner with one AlO4 tetrahedra, edges with four AlO6 octahedra, and an edgeedge with one BeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 12–57°. There are a spread of Al–O bond distances ranging from 1.84–2.00 Å. In the fourth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with four AlO6 octahedra, corners with two AlO4 tetrahedra, and edges with five AlO6 octahedra. The corner-sharing octahedra tilt angles range from 18–56°. There are a spread of Al–O bond distances ranging from 1.83–2.01 Å. In the fifth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent AlO6 octahedra, a cornercorner with one BeO4 tetrahedra, corners with three AlO4 tetrahedra, edges with five AlO6 octahedra, and an edgeedge with one BeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Al–O bond distances ranging from 1.87–1.94 Å. In the sixth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with five AlO6 octahedra, corners with two equivalent BeO4 tetrahedra, corners with two equivalent AlO4 tetrahedra, and edges with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 48–57°. There are a spread of Al–O bond distances ranging from 1.84–2.08 Å. In the seventh Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–64°. There are a spread of Al–O bond distances ranging from 1.73–1.82 Å. In the eighth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–64°. There are a spread of Al–O bond distances ranging from 1.73–1.82 Å. In the ninth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with four AlO6 octahedra, a cornercorner with one BeO4 tetrahedra, corners with three AlO4 tetrahedra, and edges with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Al–O bond distances ranging from 1.83–2.07 Å. In the tenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent AlO6 octahedra, a cornercorner with one BeO4 tetrahedra, corners with three AlO4 tetrahedra, edges with five AlO6 octahedra, and an edgeedge with one BeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of Al–O bond distances ranging from 1.89–1.94 Å. In the eleventh Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three AlO6 octahedra, a cornercorner with one BeO4 tetrahedra, corners with two AlO4 tetrahedra, edges with five AlO6 octahedra, and an edgeedge with one BeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–61°. There are a spread of Al–O bond distances ranging from 1.86–2.00 Å. In the twelfth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with five AlO6 octahedra, corners with two equivalent BeO4 tetrahedra, corners with two equivalent AlO4 tetrahedra, and edges with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 45–57°. There are a spread of Al–O bond distances ranging from 1.83–2.07 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Al3+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Be2+ and three Al3+ atoms. In the third O2- site, O2- is bonded to four Al3+ atoms to form a mixture of distorted edge and corner-sharing OAl4 trigonal pyramids. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Be2+ and three Al3+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Be2+ and three Al3+ atoms. In the sixth O2- site, O2- is bonded to four Al3+ atoms to form a mixture of distorted edge and corner-sharing OAl4 trigonal pyramids. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Be2+ and three Al3+ atoms. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Be2+ and three Al3+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the tenth O2- site, O2- is bonded in a see-saw-like geometry to four Al3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Be2+ and three Al3+ atoms. In the twelfth O2- site, O2- is bonded to four Al3+ atoms to form distorted edge-sharing OAl4 tetrahedra. In the thirteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to four Al3+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Be2+ and three Al3+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the eighteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Be2+ and three Al3+ atoms. In the nineteenth O2- site, O2- is bonded to four Al3+ atoms to form a mixture of distorted edge and corner-sharing OAl4 tetrahedra. In the twentieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms.