Materials Data on BaTiSe3 by Materials Project

Abstract

BaTiSe3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent Se2- atoms to form BaSe12 cuboctahedra that share corners with six equivalent BaSe12 cuboctahedra, corners with six equivalent TiSe6 octahedra, faces with eight equivalent BaSe12 cuboctahedra, and faces with six equivalent TiSe6 octahedra. The corner-sharing octahedral tilt angles are 20°. There are six shorter (3.56 Å) and six longer (3.65 Å) Ba–Se bond lengths. Ti4+ is bonded to six equivalent Se2- atoms to form TiSe6 octahedra that share corners with six equivalent BaSe12 cuboctahedra, faces with six equivalent BaSe12 cuboctahedra, and faces with two equivalent TiSe6 octahedra. All Ti–Se bond lengths are 2.57 Å. Se2- is bonded in a 6-coordinate geometry to four equivalent Ba2+ and two equivalent Ti4+ atoms.