Materials Data on Ba2NF by Materials Project

Abstract

Ba2NF is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ba2+ is bonded to three equivalent N3- and three equivalent F1- atoms to form a mixture of edge and corner-sharing BaN3F3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ba–N bond lengths are 2.79 Å. All Ba–F bond lengths are 2.99 Å. N3- is bonded to six equivalent Ba2+ atoms to form NBa6 octahedra that share corners with six equivalent FBa6 octahedra, edges with six equivalent NBa6 octahedra, and edges with six equivalent FBa6 octahedra. The corner-sharing octahedral tilt angles are 5°. F1- is bonded to six equivalent Ba2+ atoms to form FBa6 octahedra that share corners with six equivalent NBa6 octahedra, edges with six equivalent NBa6 octahedra, and edges with six equivalent FBa6 octahedra. The corner-sharing octahedral tilt angles are 5°.