U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on BaHfS3 by Materials Project
Abstract
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.
- Publication Date:
- Other Number(s):
- mp-998352
- DOE Contract Number:
- AC02-05CH11231;
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; Ba-Hf-S; BaHfS3; crystal structure
- OSTI Identifier:
- 1317310
- DOI:
- https://doi.org/10.17188/1317310
Citation Formats
Materials Data on BaHfS3 by Materials Project. United States: N. p., 2016.
Web. doi:10.17188/1317310.
Materials Data on BaHfS3 by Materials Project. United States. doi:https://doi.org/10.17188/1317310
2016.
"Materials Data on BaHfS3 by Materials Project". United States. doi:https://doi.org/10.17188/1317310. https://www.osti.gov/servlets/purl/1317310. Pub date:Thu May 12 20:00:00 EDT 2016
@article{osti_1317310,
title = {Materials Data on BaHfS3 by Materials Project},
abstractNote = {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.},
doi = {10.17188/1317310},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2016},
month = {5}
}