Materials Data on Y2BeAlBO7 by Materials Project

Y2Al(BeB)O7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share a cornercorner with one BO4 tetrahedra and corners with two equivalent AlO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.59–1.69 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.29–2.65 Å. In the second Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.30–2.59 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two equivalent BeO4 tetrahedra and corners with two equivalent BO4 tetrahedra. There is two shorter (1.75 Å) and two longer (1.78 Å) Al–O bond length. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one BeO4 tetrahedra and corners with two equivalent AlO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.54 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Y3+, one Al3+, and one B3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Be2+, two equivalent Y3+, and one Al3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Be2+, two Y3+, and one Al3+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Y3+, one Al3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Be2+ and three Y3+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Y3+ and one B3+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Be2+, two Y3+, and one B3+ atom.