Materials Data on ZnBiF5 by Materials Project

Abstract

ZnBiF5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Zn2+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Zn–F bond distances ranging from 1.92–2.02 Å. Bi3+ is bonded to six F1- atoms to form corner-sharing BiF6 octahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of Bi–F bond distances ranging from 2.23–2.33 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one Bi3+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Zn2+ and one Bi3+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Zn2+ and one Bi3+ atom. In the fourth F1- site, F1- is bonded in a distorted linear geometry to one Zn2+ and one Bi3+ atom. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Bi3+ atoms.