Materials Data on KBe3ZnF9 by Materials Project

Abstract

KBe3ZnF9 crystallizes in the hexagonal P-6c2 space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six equivalent F1- atoms. All K–F bond lengths are 2.77 Å. Be2+ is bonded to four F1- atoms to form BeF4 tetrahedra that share corners with two equivalent ZnF6 octahedra and corners with two equivalent BeF4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Be–F bond distances ranging from 1.55–1.60 Å. Zn2+ is bonded to six equivalent F1- atoms to form ZnF6 octahedra that share corners with six equivalent BeF4 tetrahedra. All Zn–F bond lengths are 2.06 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to one K1+, one Be2+, and one Zn2+ atom. In the second F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two equivalent Be2+ atoms.