Ba2NF is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to two equivalent N(1) and four equivalent F(1) atoms to form BaN2F4 octahedra that share corners with six equivalent Ba(1)N2F4 octahedra, edges with four equivalent Ba(1)N2F4 octahedra, and edges with eight equivalent Ba(2)N4F2 octahedra. The corner-sharing octahedra are not tilted. In the second Ba site, Ba(2) is bonded to four equivalent N(1) and two equivalent F(1) atoms to form BaN4F2 octahedra that share corners with six equivalent Ba(2)N4F2 octahedra, edges with four equivalent Ba(2)N4F2 octahedra, and edges with eight equivalent Ba(1)N2F4 octahedra. The corner-sharing octahedra are not tilted. N(1) is bonded to two equivalent Ba(1) and four equivalent Ba(2) atoms to form NBa6 octahedra that share corners with six equivalent N(1)Ba6 octahedra, edges with four equivalent N(1)Ba6 octahedra, and edges with eight equivalent F(1)Ba6 octahedra. The corner-sharing octahedra are not tilted. F(1) is bonded to two equivalent Ba(2) and four equivalent Ba(1) atoms to form FBa6 octahedra that share corners with six equivalent F(1)Ba6 octahedra, edges with four equivalent F(1)Ba6 octahedra, and edges with eight equivalent N(1)Ba6 octahedra. The corner-sharing octahedra are not tilted.
Ba2NF is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to two equivalent N(1) and four equivalent F(1) atoms to form BaN2F4 octahedra that share corners with six equivalent Ba(1)N2F4 octahedra, edges with four equivalent Ba(1)N2F4 octahedra, and edges with eight equivalent Ba(2)N4F2 octahedra. The corner-sharing octahedra are not tilted. Both Ba(1)-N(1) bond lengths are 2.80 Å. All Ba(1)-F(1) bond lengths are 2.90 Å. In the second Ba site, Ba(2) is bonded to four equivalent N(1) and two equivalent F(1) atoms to form BaN4F2 octahedra that share corners with six equivalent Ba(2)N4F2 octahedra, edges with four equivalent Ba(2)N4F2 octahedra, and edges with eight equivalent Ba(1)N2F4 octahedra. The corner-sharing octahedra are not tilted. All Ba(2)-N(1) bond lengths are 2.90 Å. Both Ba(2)-F(1) bond lengths are 2.80 Å. N(1) is bonded to two equivalent Ba(1) and four equivalent Ba(2) atoms to form NBa6 octahedra that share corners with six equivalent N(1)Ba6 octahedra, edges with four equivalent N(1)Ba6 octahedra, and edges with eight equivalent F(1)Ba6 octahedra. The corner-sharing octahedra are not tilted. F(1) is bonded to two equivalent Ba(2) and four equivalent Ba(1) atoms to form FBa6 octahedra that share corners with six equivalent F(1)Ba6 octahedra, edges with four equivalent F(1)Ba6 octahedra, and edges with eight equivalent N(1)Ba6 octahedra. The corner-sharing octahedra are not tilted.