Materials Data on BaHfS3 by Materials Project
BaHfS3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Ba2+ is bonded to twelve S2- atoms to form BaS12 cuboctahedra that share corners with twelve equivalent BaS12 cuboctahedra, faces with six equivalent BaS12 cuboctahedra, and faces with eight equivalent HfS6 octahedra. There are a spread of Ba–S bond distances ranging from 3.48–3.61 Å. Hf4+ is bonded to six S2- atoms to form HfS6 octahedra that share corners with six equivalent HfS6 octahedra and faces with eight equivalent BaS12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Hf–S bond distances ranging from 2.49–2.52 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Hf4+ atoms. In the second S2- site, S2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Hf4+ atoms. In the third S2- site, S2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Hf4+ 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:
- 1317310
- Report Number(s):
- mp-998352
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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