Materials Data on BaTiS3 by Materials Project

Kristin Persson
BaTiS3 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 TiS6 octahedra, faces with eight equivalent BaS12 cuboctahedra, and faces with six equivalent TiS6 octahedra. The corner-sharing octahedral tilt angles are 19°. There are six shorter (3.41 Å) and six longer (3.53 Å) Ba–S bond lengths. Ti4+ is bonded...
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