Materials Data on Ba2ClF3 by Materials Project

Abstract

Ba2ClF3 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ba2+ is bonded in a 4-coordinate geometry to three equivalent Cl1- and seven F1- atoms. All Ba–Cl bond lengths are 3.43 Å. There are a spread of Ba–F bond distances ranging from 2.61–3.00 Å. Cl1- is bonded to six equivalent Ba2+ atoms to form distorted ClBa6 octahedra that share corners with twelve equivalent FBa6 octahedra, corners with twelve equivalent FBa4 trigonal pyramids, edges with six equivalent ClBa6 octahedra, edges with six equivalent FBa4 trigonal pyramids, and faces with two equivalent FBa6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to six equivalent Ba2+ atoms to form distorted FBa6 octahedra that share corners with twelve equivalent ClBa6 octahedra, corners with six equivalent FBa4 trigonal pyramids, edges with six equivalent FBa6 octahedra, faces with two equivalent ClBa6 octahedra, and faces with six equivalent FBa4 trigonal pyramids. The corner-sharing octahedral tilt angles are 49°. In the second F1- site, F1- is bonded to four equivalent Ba2+ atoms to form FBa4 trigonal pyramids that share corners with three equivalent FBa6 octahedra, corners with six equivalent ClBa6 octahedra, corners with six equivalent FBa4 trigonal pyramids, edges with three equivalent ClBa6 octahedra, edges with three equivalent FBa4 trigonal pyramids, and faces with three equivalent FBa6 octahedra. The corner-sharing octahedra tilt angles range from 35–49°.