Materials Data on Ba2CrF6 by Materials Project

Abstract

Ba2CrF6 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Ba–F bond distances ranging from 2.65–3.29 Å. Cr2+ is bonded to six F1- atoms to form corner-sharing CrF6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Cr–F bond distances ranging from 2.00–2.29 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to four equivalent Ba2+ and one Cr2+ atom. In the second F1- site, F1- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Cr2+ atoms. In the third F1- site, F1- is bonded to four equivalent Ba2+ atoms to form a mixture of edge and corner-sharing FBa4 tetrahedra.