Materials Data on Gd5B3O13 by Materials Project

Abstract

Gd5B3O13 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Gd sites. In the first Gd site, Gd is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Gd–O bond distances ranging from 2.22–2.57 Å. In the second Gd site, Gd is bonded in a 9-coordinate geometry to nine O atoms. There are six shorter (2.38 Å) and three longer (2.67 Å) Gd–O bond lengths. B is bonded in a tetrahedral geometry to four O atoms. There are a spread of B–O bond distances ranging from 1.46–1.49 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to three Gd and one B atom. In the second O site, O is bonded in a trigonal planar geometry to three equivalent Gd atoms. In the third O site, O is bonded in a 1-coordinate geometry to three Gd and one B atom. In the fourth O site, O is bonded in a 1-coordinate geometry to three Gd and one B atom.