Materials Data on Na3BrCl2 by Materials Project

Abstract

Na3BrCl2 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six equivalent Cl1- atoms to form NaCl6 octahedra that share corners with six equivalent NaBr3Cl3 octahedra and edges with twelve NaCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Na–Cl bond lengths are 2.89 Å. In the second Na1+ site, Na1+ is bonded to three equivalent Br1- and three equivalent Cl1- atoms to form a mixture of corner and edge-sharing NaBr3Cl3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Na–Br bond lengths are 2.96 Å. All Na–Cl bond lengths are 2.88 Å. Br1- is bonded to six equivalent Na1+ atoms to form BrNa6 octahedra that share corners with six equivalent ClNa6 octahedra, edges with six equivalent BrNa6 octahedra, and edges with six equivalent ClNa6 octahedra. The corner-sharing octahedral tilt angles are 2°. Cl1- is bonded to six Na1+ atoms to form ClNa6 octahedra that share corners with three equivalent BrNa6 octahedra, corners with three equivalent ClNa6 octahedra, edges with three equivalent BrNa6 octahedra, and edges with nine equivalent ClNa6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°.