Materials Data on Be3Co2(NF6)2 by Materials Project

Abstract

Be3Co2F12N2 crystallizes in the cubic P2_13 space group. The structure is three-dimensional and consists of eight ammonia molecules and one Be3Co2F12 framework. In the Be3Co2F12 framework, Be2+ is bonded to four F1- atoms to form BeF4 tetrahedra that share corners with four CoF6 octahedra. The corner-sharing octahedra tilt angles range from 11–45°. There is three shorter (1.56 Å) and one longer (1.57 Å) Be–F bond length. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six F1- atoms to form CoF6 octahedra that share corners with six equivalent BeF4 tetrahedra. There is three shorter (1.94 Å) and three longer (1.95 Å) Co–F bond length. In the second Co2+ site, Co2+ is bonded to six F1- atoms to form CoF6 octahedra that share corners with six equivalent BeF4 tetrahedra. There is three shorter (1.92 Å) and three longer (1.95 Å) Co–F bond length. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Be2+ and one Co2+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one Be2+ and one Co2+ atom. In the third F1- site, F1- is bonded in a linear geometry to one Be2+ and one Co2+ atom. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Be2+ and one Co2+ atom.