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.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1286370
- Report Number(s):
- mp-7073
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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