Materials Data on La5B3O13 by Materials Project

Abstract

La5B3O13 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of La–O bond distances ranging from 2.30–2.65 Å. In the second La site, La is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.48–2.77 Å. B is bonded in a tetrahedral geometry to four O atoms. There are a spread of B–O bond distances ranging from 1.48–1.50 Å. There are four inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to three equivalent La atoms. In the second O site, O is bonded in a distorted single-bond geometry to three La and one B atom. In the third O site, O is bonded in a distorted single-bond geometry to three La and one B atom. In the fourth O site, O is bonded in a distorted single-bond geometry to three La and one B atom.