Materials Data on Er5B2(O2F3)3 by Materials Project

Abstract

Er5B2(O2F3)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 9-coordinate geometry to four O2- and five F1- atoms. There are a spread of Er–O bond distances ranging from 2.33–2.56 Å. There are a spread of Er–F bond distances ranging from 2.20–2.41 Å. In the second Er3+ site, Er3+ is bonded in a 8-coordinate geometry to three O2- and five F1- atoms. There are a spread of Er–O bond distances ranging from 2.31–2.41 Å. There are a spread of Er–F bond distances ranging from 2.22–2.50 Å. In the third Er3+ site, Er3+ is bonded in a 9-coordinate geometry to four O2- and five F1- atoms. There are two shorter (2.33 Å) and two longer (2.36 Å) Er–O bond lengths. There are a spread of Er–F bond distances ranging from 2.27–2.66 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Er3+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Er3+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Er3+ and one B3+ atom. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Er3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Er3+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Er3+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Er3+ atoms. In the fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Er3+ atoms.