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DOE OSTI2020

Materials Data on Ba2TiS4 by Materials Project

Ba2TiS4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.19–3.69 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.17–3.64 Å. Ti4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Ti–S bond distances ranging from 2.24–2.27 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to five Ba2+ and one Ti4+ atom. In the second S2- site, S2- is bonded in a distorted single-bond geometry to four Ba2+ and one Ti4+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Ba2+ and one Ti4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaTiS3 by Materials Project

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 to six equivalent S2- atoms to form TiS6 octahedra that share corners with six equivalent BaS12 cuboctahedra, faces with six equivalent BaS12 cuboctahedra, and faces with two equivalent TiS6 octahedra. All Ti–S bond lengths are 2.44 Å. S2- is bonded in a 6-coordinate geometry to four equivalent Ba2+ and two equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3TiS5 by Materials Project

Ba3TiS5 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.12–3.41 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten S2- atoms. There are two shorter (3.49 Å) and eight longer (3.54 Å) Ba–S bond lengths. Ti4+ is bonded in a tetrahedral geometry to four equivalent S2- atoms. All Ti–S bond lengths are 2.25 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to five Ba2+ and one Ti4+ atom. In the second S2- site, S2- is bonded to six Ba2+ atoms to form corner-sharing SBa6 octahedra. The corner-sharing octahedra tilt angles range from 0–38°.

36 MATERIALS SCIENCE↗