Materials Data on Yb5B2(O2F3)3 by Materials Project

Abstract

Yb5(BO3)2F9 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to two equivalent O2- and five F1- atoms. There are one shorter (2.50 Å) and one longer (2.57 Å) Yb–O bond lengths. There are a spread of Yb–F bond distances ranging from 2.19–2.39 Å. In the second Yb3+ site, Yb3+ is bonded in a 9-coordinate geometry to three O2- and six F1- atoms. There are a spread of Yb–O bond distances ranging from 2.50–2.75 Å. There are a spread of Yb–F bond distances ranging from 2.20–2.76 Å. In the third Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to four O2- and three F1- atoms. There are two shorter (2.32 Å) and two longer (2.50 Å) Yb–O bond lengths. There are one shorter (2.10 Å) and two longer (2.36 Å) Yb–F bond lengths. B3+ is bonded in a tetrahedral geometry to three O2- and one F1- atom. There is two shorter (1.42 Å) and one longer (1.43 Å) B–O bond length. The B–F bond length is 1.49 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Yb3+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Yb3+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Yb3+ and one B3+ atom. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to two Yb3+ and one B3+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to three Yb3+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three Yb3+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Yb3+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Yb3+ atoms.