Materials Data on Ba2NF by Materials Project

Abstract

Ba2NF is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to two equivalent N3- and four equivalent F1- atoms to form a mixture of edge and corner-sharing BaN2F4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Ba–N bond lengths are 2.80 Å. All Ba–F bond lengths are 2.90 Å. In the second Ba2+ site, Ba2+ is bonded to four equivalent N3- and two equivalent F1- atoms to form BaN4F2 octahedra that share corners with six equivalent BaN4F2 octahedra and edges with twelve BaN2F4 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ba–N bond lengths are 2.90 Å. Both Ba–F bond lengths are 2.80 Å. N3- is bonded to six Ba2+ atoms to form NBa6 octahedra that share corners with six equivalent NBa6 octahedra, edges with four equivalent NBa6 octahedra, and edges with eight equivalent FBa6 octahedra. The corner-sharing octahedral tilt angles are 0°. F1- is bonded to six Ba2+ atoms to form FBa6 octahedra that share corners with six equivalent FBa6 octahedra, edges with four equivalent FBa6 octahedra, and edges with eight equivalent NBa6 octahedra. The corner-sharing octahedral tilt angles are 0°.