Materials Data on CaB3O10 by Materials Project

Abstract

(CaB3O7)2(O2)3 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of three hydrogen peroxide molecules and one CaB3O7 sheet oriented in the (0, 0, 1) direction. In the CaB3O7 sheet, Ca is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Ca–O bond distances ranging from 2.24–2.63 Å. There are three inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. All B–O bond lengths are 1.38 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 1.34–1.41 Å. In the third B site, B is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.44 Å) and two longer (1.47 Å) B–O bond length. There are seven inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the second O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two B atoms. In the fourth O site, O is bonded in a single-bond geometry to one B atom. In the fifth O site, O is bonded in a 1-coordinate geometry to two equivalent Ca and one B atom. In the sixth O site, O is bonded in a distorted linear geometry to one Ca and one B atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and one B atom.