Materials Data on BaGaF5 by Materials Project

Abstract

BaGaF5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.68–3.10 Å. Ga3+ is bonded to six F1- atoms to form corner-sharing GaF6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Ga–F bond distances ranging from 1.88–1.99 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Ga3+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one Ga3+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one Ga3+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one Ga3+ atom. In the fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two equivalent Ga3+ atoms.