Materials Data on YBe2B5O11 by Materials Project

Abstract

Be2YB5O11 crystallizes in the orthorhombic Pna2_1 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 corner-sharing BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.61–1.67 Å. In the second Be2+ site, Be2+ is bonded to four O2- atoms to form corner-sharing BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.61–1.67 Å. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.30–2.61 Å. There are five inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.36 Å) and two longer (1.40 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.36 Å) and two longer (1.39 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.47–1.49 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.41 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.39 Å) B–O bond length. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to two Be2+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Y3+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two Be2+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Y3+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to two Be2+ and one B3+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Y3+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Y3+ and two B3+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Y3+ and two B3+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Be2+, one Y3+, and one B3+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Be2+, one Y3+, and one B3+ atom.