U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on KHfO3 by Materials Project
Abstract
KHfO3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. K is bonded to twelve O atoms to form KO12 cuboctahedra that share corners with twelve equivalent KO12 cuboctahedra, faces with six equivalent KO12 cuboctahedra, and faces with eight equivalent HfO6 octahedra. There are a spread of K–O bond distances ranging from 2.94–2.98 Å. Hf is bonded to six O atoms to form HfO6 octahedra that share corners with six equivalent HfO6 octahedra and faces with eight equivalent KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Hf–O bond lengths are 2.09 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to four equivalent K and two equivalent Hf atoms. In the second O site, O is bonded in a distorted linear geometry to four equivalent K and two equivalent Hf atoms. In the third O site, O is bonded in a distorted linear geometry to four equivalent K and two equivalent Hf atoms.
- Authors:
- Publication Date:
- Other Number(s):
- mp-998227
- 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; KHfO3; Hf-K-O
- OSTI Identifier:
- 1317287
- DOI:
- https://doi.org/10.17188/1317287
Citation Formats
The Materials Project. Materials Data on KHfO3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1317287.
The Materials Project. Materials Data on KHfO3 by Materials Project. United States. doi:https://doi.org/10.17188/1317287
The Materials Project. 2020.
"Materials Data on KHfO3 by Materials Project". United States. doi:https://doi.org/10.17188/1317287. https://www.osti.gov/servlets/purl/1317287. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1317287,
title = {Materials Data on KHfO3 by Materials Project},
author = {The Materials Project},
abstractNote = {KHfO3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. K is bonded to twelve O atoms to form KO12 cuboctahedra that share corners with twelve equivalent KO12 cuboctahedra, faces with six equivalent KO12 cuboctahedra, and faces with eight equivalent HfO6 octahedra. There are a spread of K–O bond distances ranging from 2.94–2.98 Å. Hf is bonded to six O atoms to form HfO6 octahedra that share corners with six equivalent HfO6 octahedra and faces with eight equivalent KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Hf–O bond lengths are 2.09 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to four equivalent K and two equivalent Hf atoms. In the second O site, O is bonded in a distorted linear geometry to four equivalent K and two equivalent Hf atoms. In the third O site, O is bonded in a distorted linear geometry to four equivalent K and two equivalent Hf atoms.},
doi = {10.17188/1317287},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}