Materials Data on Ca6Br2N3Cl by Materials Project

Abstract

Ca6N3Br2Cl is Caswellsilverite-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to three equivalent N3- and three equivalent Cl1- atoms to form a mixture of distorted edge and corner-sharing CaN3Cl3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ca–N bond lengths are 2.46 Å. All Ca–Cl bond lengths are 3.00 Å. In the second Ca2+ site, Ca2+ is bonded to three equivalent N3- and three equivalent Br1- atoms to form a mixture of distorted edge and corner-sharing CaBr3N3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ca–N bond lengths are 2.46 Å. All Ca–Br bond lengths are 3.09 Å. In the third Ca2+ site, Ca2+ is bonded to three equivalent N3- and three equivalent Br1- atoms to form a mixture of distorted edge and corner-sharing CaBr3N3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ca–N bond lengths are 2.46 Å. All Ca–Br bond lengths are 3.10 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to six Ca2+ atoms to form NCa6 octahedra that share corners with three equivalent ClCa6 octahedra, edges with three equivalent ClCa6 octahedra, and edges with six equivalent NCa6 octahedra. The corner-sharing octahedral tilt angles are 15°. In the second N3- site, N3- is bonded to six equivalent Ca2+ atoms to form edge-sharing NCa6 octahedra. Br1- is bonded in a 6-coordinate geometry to six Ca2+ atoms. Cl1- is bonded to six equivalent Ca2+ atoms to form distorted ClCa6 octahedra that share corners with six equivalent NCa6 octahedra, edges with six equivalent NCa6 octahedra, and edges with six equivalent ClCa6 octahedra. The corner-sharing octahedral tilt angles are 15°.