Materials Data on Ba3BiN by Materials Project

Abstract

BiNBa3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ba is bonded in a 2-coordinate geometry to four equivalent Bi and two equivalent N atoms. There are two shorter (3.89 Å) and two longer (4.15 Å) Ba–Bi bond lengths. Both Ba–N bond lengths are 2.72 Å. Bi is bonded to twelve equivalent Ba atoms to form BiBa12 cuboctahedra that share corners with six equivalent BiBa12 cuboctahedra, corners with six equivalent NBa6 octahedra, faces with eight equivalent BiBa12 cuboctahedra, and faces with six equivalent NBa6 octahedra. The corner-sharing octahedral tilt angles are 16°. N is bonded to six equivalent Ba atoms to form NBa6 octahedra that share corners with six equivalent BiBa12 cuboctahedra, faces with six equivalent BiBa12 cuboctahedra, and faces with two equivalent NBa6 octahedra.