Materials Data on Eu3B2(O2F)3 by Materials Project

Abstract

Eu3(BO3)2F3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Eu3+ sites. In the first Eu3+ site, Eu3+ is bonded in a 9-coordinate geometry to seven O2- and two F1- atoms. There are a spread of Eu–O bond distances ranging from 2.39–2.77 Å. There are one shorter (2.30 Å) and one longer (2.52 Å) Eu–F bond lengths. In the second Eu3+ site, Eu3+ is bonded in a 9-coordinate geometry to four O2- and five F1- atoms. All Eu–O bond lengths are 2.45 Å. There are a spread of Eu–F bond distances ranging from 2.39–2.66 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.40 Å) B–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Eu3+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Eu3+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Eu3+ 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 Eu3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Eu3+ atoms.