Materials Data on BaNbS3 by Materials Project

Abstract

BaNbS3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent S2- atoms to form BaS12 cuboctahedra that share corners with six equivalent BaS12 cuboctahedra, corners with six equivalent NbS6 octahedra, faces with eight equivalent BaS12 cuboctahedra, and faces with six equivalent NbS6 octahedra. The corner-sharing octahedral tilt angles are 21°. All Ba–S bond lengths are 3.48 Å. Nb4+ is bonded to six equivalent S2- atoms to form NbS6 octahedra that share corners with six equivalent BaS12 cuboctahedra, faces with six equivalent BaS12 cuboctahedra, and faces with two equivalent NbS6 octahedra. All Nb–S bond lengths are 2.51 Å. S2- is bonded in a 6-coordinate geometry to four equivalent Ba2+ and two equivalent Nb4+ atoms.