U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on KNbO3 by Materials Project
Abstract
KNbO3 is (Cubic) Perovskite structured and crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with twelve equivalent KO12 cuboctahedra, faces with six equivalent KO12 cuboctahedra, and faces with eight equivalent NbO6 octahedra. There are a spread of K–O bond distances ranging from 2.82–3.02 Å. Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with six equivalent NbO6 octahedra and faces with eight equivalent KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are a spread of Nb–O bond distances ranging from 1.86–2.36 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent K1+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent K1+ and two equivalent Nb5+ atoms.
- Publication Date:
- Other Number(s):
- mp-4342
- 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; K-Nb-O; KNbO3; crystal structure
- OSTI Identifier:
- 1208084
- DOI:
- https://doi.org/10.17188/1208084
Citation Formats
Materials Data on KNbO3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1208084.
Materials Data on KNbO3 by Materials Project. United States. doi:https://doi.org/10.17188/1208084
2020.
"Materials Data on KNbO3 by Materials Project". United States. doi:https://doi.org/10.17188/1208084. https://www.osti.gov/servlets/purl/1208084. Pub date:Wed Jul 15 04:00:00 UTC 2020
@article{osti_1208084,
title = {Materials Data on KNbO3 by Materials Project},
abstractNote = {KNbO3 is (Cubic) Perovskite structured and crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with twelve equivalent KO12 cuboctahedra, faces with six equivalent KO12 cuboctahedra, and faces with eight equivalent NbO6 octahedra. There are a spread of K–O bond distances ranging from 2.82–3.02 Å. Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with six equivalent NbO6 octahedra and faces with eight equivalent KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are a spread of Nb–O bond distances ranging from 1.86–2.36 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent K1+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent K1+ and two equivalent Nb5+ atoms.},
doi = {10.17188/1208084},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}