Materials Data on LuBeNF6 by Materials Project

Abstract

BeLuNF6 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Be2+ is bonded in a tetrahedral geometry to four F1- atoms. There is one shorter (1.54 Å) and three longer (1.56 Å) Be–F bond length. Lu3+ is bonded in a 6-coordinate geometry to eight F1- atoms. There are a spread of Lu–F bond distances ranging from 2.08–2.69 Å. N1+ is bonded in an L-shaped geometry to two equivalent F1- atoms. Both N–F bond lengths are 1.56 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to one Be2+ and one Lu3+ atom. In the second F1- site, F1- is bonded in a linear geometry to one Be2+ and one Lu3+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Lu3+ and one N1+ atom. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to one Be2+ and one Lu3+ atom.