Materials Data on HoBeNF6 by Materials Project

Abstract

BeHoNF6 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 are a spread of Be–F bond distances ranging from 1.55–1.57 Å. Ho3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Ho–F bond distances ranging from 2.12–2.69 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 Ho3+ atom. In the second F1- site, F1- is bonded in a linear geometry to one Be2+ and one Ho3+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Ho3+ and one N1+ atom. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Be2+ and one Ho3+ atom.