Materials Data on Na3ScBr6 by Materials Project
Na3ScBr6 is Ilmenite-like structured and crystallizes in the trigonal P-31c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six equivalent Br1- atoms to form distorted NaBr6 pentagonal pyramids that share corners with three equivalent ScBr6 octahedra, corners with six equivalent NaBr6 octahedra, edges with three equivalent NaBr6 pentagonal pyramids, and a faceface with one ScBr6 octahedra. The corner-sharing octahedra tilt angles range from 41–63°. There are three shorter (2.97 Å) and three longer (3.11 Å) Na–Br bond lengths. In the second Na1+ site, Na1+ is bonded to six equivalent Br1- atoms to form NaBr6 octahedra that share corners with twelve equivalent NaBr6 pentagonal pyramids and edges with three equivalent ScBr6 octahedra. All Na–Br bond lengths are 3.01 Å. Sc3+ is bonded to six equivalent Br1- atoms to form ScBr6 octahedra that share corners with six equivalent NaBr6 pentagonal pyramids, edges with three equivalent NaBr6 octahedra, and faces with two equivalent NaBr6 pentagonal pyramids. All Sc–Br bond lengths are 2.68 Å. Br1- is bonded in a distorted see-saw-like geometry to three Na1+ and one Sc3+ atom.