U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on BaZrS3 by Materials Project
Abstract
BaZrS3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.19–3.47 Å. Zr4+ is bonded to six S2- atoms to form corner-sharing ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 20–22°. There are four shorter (2.56 Å) and two longer (2.57 Å) Zr–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Zr4+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Ba2+ and two equivalent Zr4+ atoms.
- Publication Date:
- Other Number(s):
- mp-540771
- 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-S-Zr; BaZrS3; crystal structure
- OSTI Identifier:
- 1264764
- DOI:
- https://doi.org/10.17188/1264764
Citation Formats
Materials Data on BaZrS3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1264764.
Materials Data on BaZrS3 by Materials Project. United States. doi:https://doi.org/10.17188/1264764
2020.
"Materials Data on BaZrS3 by Materials Project". United States. doi:https://doi.org/10.17188/1264764. https://www.osti.gov/servlets/purl/1264764. Pub date:Fri May 08 20:00:00 EDT 2020
@article{osti_1264764,
title = {Materials Data on BaZrS3 by Materials Project},
abstractNote = {BaZrS3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.19–3.47 Å. Zr4+ is bonded to six S2- atoms to form corner-sharing ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 20–22°. There are four shorter (2.56 Å) and two longer (2.57 Å) Zr–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Zr4+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Ba2+ and two equivalent Zr4+ atoms.},
doi = {10.17188/1264764},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}