Materials Data on Y2BeAlBO7 by Materials Project

Abstract

Y2Al(BeB)O7 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Be2+ is bonded to four O2- atoms to form distorted BeO4 trigonal pyramids that share a cornercorner with one AlO5 trigonal bipyramid and an edgeedge with one AlO5 trigonal bipyramid. There are a spread of Be–O bond distances ranging from 1.55–1.78 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 6-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.28–2.76 Å. In the second Y3+ site, Y3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.14–2.78 Å. Al3+ is bonded to five O2- atoms to form AlO5 trigonal bipyramids that share a cornercorner with one BeO4 trigonal pyramid and an edgeedge with one BeO4 trigonal pyramid. There are a spread of Al–O bond distances ranging from 1.82–1.97 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.43 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Y3+ and one B3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three 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 3-coordinate geometry to two Y3+ and one Al3+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Be2+, one Y3+, and one Al3+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Be2+, one Y3+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Be2+, one Y3+, one Al3+, and one B3+ atom.