Materials Data on B5NO12 by Materials Project

Abstract

B5NO12 crystallizes in the monoclinic Pc space group. The structure is zero-dimensional and consists of two B5NO12 clusters. there are five inequivalent B sites. In the first B site, B is bonded in a tetrahedral geometry to four O atoms. There are a spread of B–O bond distances ranging from 1.44–1.52 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 1.31–1.54 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 1.32–1.45 Å. In the fourth 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 1.33–1.49 Å. In the fifth B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.36 Å) and one longer (1.41 Å) B–O bond length. N is bonded in a single-bond geometry to one O atom. The N–O bond length is 1.23 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.31 Å. In the second O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.34 Å. In the third O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the fourth O site, O is bonded in a water-like geometry to two B atoms. In the fifth O site, O is bonded in a bent 120 degrees geometry to two B atoms. 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. In the ninth O site, O is bonded in a bent 120 degrees geometry to one B and one N atom. In the tenth O site, O is bonded in a distorted single-bond geometry to one B and one O atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to one B and one O atom. In the twelfth O site, O is bonded in a single-bond geometry to one B atom.