Materials Data on Gd3B2(O2F)3 by Materials Project

Abstract

Gd3(BO3)2F3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 9-coordinate geometry to seven O2- and two F1- atoms. There are a spread of Gd–O bond distances ranging from 2.34–2.67 Å. There are one shorter (2.29 Å) and one longer (2.56 Å) Gd–F bond lengths. In the second Gd3+ site, Gd3+ is bonded in a 9-coordinate geometry to four O2- and five F1- atoms. There are two shorter (2.38 Å) and two longer (2.39 Å) Gd–O bond lengths. There are a spread of Gd–F bond distances ranging from 2.34–2.63 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.41 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Gd3+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Gd3+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Gd3+ and one B3+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Gd3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Gd3+ atoms.