Materials Data on Ba3SbN by Materials Project

Abstract

SbNBa3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ba2+ is bonded in a 2-coordinate geometry to four equivalent Sb3- and two equivalent N3- atoms. There are two shorter (3.83 Å) and two longer (4.09 Å) Ba–Sb bond lengths. Both Ba–N bond lengths are 2.71 Å. Sb3- is bonded to twelve equivalent Ba2+ atoms to form SbBa12 cuboctahedra that share corners with six equivalent SbBa12 cuboctahedra, corners with six equivalent NBa6 octahedra, faces with eight equivalent SbBa12 cuboctahedra, and faces with six equivalent NBa6 octahedra. The corner-sharing octahedral tilt angles are 17°. N3- is bonded to six equivalent Ba2+ atoms to form NBa6 octahedra that share corners with six equivalent SbBa12 cuboctahedra, faces with six equivalent SbBa12 cuboctahedra, and faces with two equivalent NBa6 octahedra.