Materials Data on Be(BO2)4 by Materials Project

Abstract

Be(BO2)4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two Be(BO2)4 sheets oriented in the (0, 0, 1) direction. Be is bonded to four O atoms to form BeO4 tetrahedra that share a cornercorner with one BO4 tetrahedra and corners with two equivalent BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.59–1.70 Å. There are four inequivalent B sites. In the first B site, B is bonded to four O atoms to form BO4 tetrahedra that share a cornercorner with one BeO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.53 Å. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the third B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.37–1.39 Å. In the fourth B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.34 Å) and two longer (1.39 Å) B–O bond length. There are eight inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to two equivalent Be and one B atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Be and one B atom. In the third O site, O is bonded in a trigonal planar geometry to one Be and two B atoms. In the fourth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the fifth O site, O is bonded in a single-bond geometry to one B atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the seventh O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the eighth O site, O is bonded in a bent 120 degrees geometry to two B atoms.