Materials Data on YbBeNF6 by Materials Project

Abstract

BeYbNF6 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one BeYbNF6 sheet oriented in the (0, 0, 1) direction. Be2+ is bonded in a tetrahedral geometry to four F1- atoms. There is two shorter (1.56 Å) and two longer (1.57 Å) Be–F bond length. Yb3+ is bonded in a 4-coordinate geometry to six F1- atoms. There are a spread of Yb–F bond distances ranging from 2.14–2.67 Å. N1+ is bonded in a water-like geometry to two equivalent F1- atoms. Both N–F bond lengths are 1.39 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Be2+ and one Yb3+ atom. In the second F1- site, F1- is bonded in a linear geometry to one Be2+ and one Yb3+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Yb3+ and one N1+ atom. In the fourth F1- site, F1- is bonded in a bent 120 degrees geometry to one Be2+ and one Yb3+ atom.