Materials Data on BaHfO3 by Materials Project
Abstract
BaHfO3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with eight equivalent HfO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.95–3.00 Å. Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with six equivalent HfO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.10 Å) and two longer (2.11 Å) Hf–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Hf4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Hf4+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Hf4+ atoms.
- Authors:
- Publication Date:
- Other Number(s):
- mp-998552
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; BaHfO3; Ba-Hf-O
- OSTI Identifier:
- 1317346
- DOI:
- https://doi.org/10.17188/1317346
Citation Formats
The Materials Project. Materials Data on BaHfO3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1317346.
The Materials Project. Materials Data on BaHfO3 by Materials Project. United States. doi:https://doi.org/10.17188/1317346
The Materials Project. 2020.
"Materials Data on BaHfO3 by Materials Project". United States. doi:https://doi.org/10.17188/1317346. https://www.osti.gov/servlets/purl/1317346. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1317346,
title = {Materials Data on BaHfO3 by Materials Project},
author = {The Materials Project},
abstractNote = {BaHfO3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with eight equivalent HfO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.95–3.00 Å. Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with six equivalent HfO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.10 Å) and two longer (2.11 Å) Hf–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Hf4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Hf4+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Hf4+ atoms.},
doi = {10.17188/1317346},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}