Materials Data on Ba6Br2N3Cl by Materials Project

Abstract

Ba6N3Br2Cl is Caswellsilverite-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to three equivalent N3- and three equivalent Cl1- atoms to form a mixture of distorted corner and edge-sharing BaN3Cl3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ba–N bond lengths are 2.83 Å. All Ba–Cl bond lengths are 3.41 Å. In the second Ba2+ site, Ba2+ is bonded to three equivalent N3- and three equivalent Br1- atoms to form a mixture of distorted corner and edge-sharing BaBr3N3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ba–N bond lengths are 2.82 Å. All Ba–Br bond lengths are 3.46 Å. In the third Ba2+ site, Ba2+ is bonded to three equivalent N3- and three equivalent Br1- atoms to form a mixture of distorted corner and edge-sharing BaBr3N3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ba–N bond lengths are 2.82 Å. All Ba–Br bond lengths are 3.45 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to six Ba2+ atoms to form NBa6 octahedra that share corners with three equivalent ClBa6 octahedra, edges with three equivalent ClBa6 octahedra, and edges with six equivalent NBa6 octahedra. The corner-sharing octahedral tilt angles are 13°. In the second N3- site, N3- is bonded to six equivalent Ba2+ atoms to form edge-sharing NBa6 octahedra. Br1- is bonded in a 6-coordinate geometry to six Ba2+ atoms. Cl1- is bonded to six equivalent Ba2+ atoms to form distorted ClBa6 octahedra that share corners with six equivalent NBa6 octahedra, edges with six equivalent NBa6 octahedra, and edges with six equivalent ClBa6 octahedra. The corner-sharing octahedral tilt angles are 13°.